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CC1CCC(C2CCCC2)C1
CC1CCC(C2CCCC2)C1
Optimized 10
CC1CCC(C2CCCC2)CC2(CC2)C1
C15H26
MolWeight206.37
TPSA0.0
logP4.78
QED0.58
SAscore3.68
Similarity0.6
CC1CCC(CN2CCC(C3CCCC3)CC2=O)C1
C17H29NO
MolWeight263.42
TPSA20.31
logP3.85
QED0.76
SAscore3.35
Similarity0.5
CC1CCC(C2CCCC2)C(C2CCN(C)CC2)C1
C18H33N
MolWeight263.47
TPSA3.24
logP4.57
QED0.7
SAscore3.28
Similarity0.47
CNCCCC(O)=NC1CCC(C2CCCC2)C1
C15H28N2O
MolWeight252.4
TPSA44.62
logP3.3
QED0.43
SAscore3.67
Similarity0.47
C=C1CCC(C2CCCC2)CC(CSC)C1
C15H26S
MolWeight238.44
TPSA0.0
logP4.9
QED0.5
SAscore3.68
Similarity0.47
CC(C)CC(=O)N1CC(C2CCCC2)CCC1C
C16H29NO
MolWeight251.41
TPSA20.31
logP3.85
QED0.75
SAscore2.97
Similarity0.46
C[C@H]1CCC[C@H](C2CCCC2)CN1C1CCC1
C16H29N
MolWeight235.41
TPSA3.24
logP4.22
QED0.69
SAscore3.05
Similarity0.45
CC1CCC[C@@H](C2CCCC2)CN1CCC(=O)O
C15H27NO2
MolWeight253.39
TPSA40.54
logP3.14
QED0.84
SAscore2.95
Similarity0.43
CC1CCC(C2CCC2)CN1C(=O)C1CCCC1
C16H27NO
MolWeight249.4
TPSA20.31
logP3.6
QED0.73
SAscore2.89
Similarity0.43
CCC1CCC(CO)(C2CCCC2)C(C)C1
C15H28O
MolWeight224.39
TPSA20.23
logP4.0
QED0.77
SAscore3.73
Similarity0.35
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)152.28
???
Molecular Refractivity (MR)48.463
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Volume174
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Density0.875
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pKa8.841
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Check Acidbase
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nHA0
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nHD0
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nRot1
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nRing2
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MaxRing5
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nHet0
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fChar0
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nRig10
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Flexibility0.1
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Stereo Centers2
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TPSA0.0
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logS-4.844
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logP3.613
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Medicinal Chemistry
QED0.538
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SAscore2.76
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SCscore2.658
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Fsp31.0
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NPscore0.862
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Lipinski RuleAccepted
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Pfizer RuleRejected
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GSK RuleAccepted
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Golden TriangleRejected
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PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
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BMS Rule0 alert(s)
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Chelator Rule0 alert(s)
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Absorption
Caco-2 Permeability1.737
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MDCK Permeability-2.2e-05
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Pgp-inhibitor---
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Pgp-substrate---
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HIA+++
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F20%+++
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F30%+++
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Distribution
PPB75.497%
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VD4.573
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BBB Penetration+++
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Fu35.012%
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Metabolism
CYP1A2 inhibitor--
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CYP1A2 substrate---
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CYP2C9 inhibitor---
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CYP2C9 substrate+++
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CYP3A4 inhibitor---
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CYP3A4 substrate---
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Excretion
CL2.513
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T1/20.022
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Toxicity
hERG Blockers---
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H-HT+
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DILI+++
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AMES Toxicity---
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FDAMDD--
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Skin Sensitization+
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Carcinogencity+
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Eye Corrosion+++
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Eye Irritation+++
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Environmental Toxicity
Bioconcentration Factors2.933
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IGC501.069
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LC50FM4.07
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LC50DM9.766
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Tox21 Pathway
NR-AR---
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NR-AR-LBD---
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NR-AhR---
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NR-Aromatase---
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NR-ER---
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NR-ER-LBD---
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NR-PPAR-gamma---
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SR-ARE---
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SR-ATAD5---
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SR-HSE---
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SR-MMP---
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SR-p53---
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Toxicophore Rules
Acute Toxicity Rule0 alert(s)
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Genotoxic Carcinogenicity Rule0 alert(s)
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NonGenotoxic Carcinogenicity Rule0 alert(s)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
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FAF-Drugs4 Rule0 alert(s)
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Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???