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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
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)152.28
???
Molecular Refractivity (MR)48.463
???
Volume174
???
Density0.875
???
pKa8.841
???
Check Acidbase
???
nHA0
???
nHD0
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nRot1
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nRing2
???
MaxRing5
???
nHet0
???
fChar0
???
nRig10
???
Flexibility0.1
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Stereo Centers2
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TPSA0.0
???
logS-4.844
???
logP3.613
???
Medicinal Chemistry
QED0.538
???
SAscore2.76
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SCscore2.658
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Fsp31.0
???
NPscore0.862
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
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Golden TriangleRejected
???
PAINS0 alert(s)
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ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.737
???
MDCK Permeability-2.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB75.497%
???
VD4.573
???
BBB Penetration+++
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Fu35.012%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL2.513
???
T1/20.022
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD--
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Skin Sensitization+
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Carcinogencity+
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Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.933
???
IGC501.069
???
LC50FM4.07
???
LC50DM9.766
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR---
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE---
???
SR-ATAD5---
???
SR-HSE---
???
SR-MMP---
???
SR-p53---
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
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NonBiodegradable Rule0 alert(s)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???