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C1CC1
C1CC1
Optimized 10
C1CCCC(C2CC2)CCC1
C11H20
MolWeight152.28
TPSA0.0
logP3.76
QED0.54
SAscore1.68
Similarity0.22
O=C(O)C1CCCCCCCN1
C9H17NO2
MolWeight171.24
TPSA49.33
logP1.38
QED0.63
SAscore2.9
Similarity0.21
C1CCC(CC2CCC2)C1
C10H18
MolWeight138.25
TPSA0.0
logP3.37
QED0.55
SAscore1.99
Similarity0.2
NC1CC2CCCCCCCC12
C11H21N
MolWeight167.3
TPSA26.02
logP2.69
QED0.59
SAscore3.66
Similarity0.2
O=C(CO)OCCC1CCCCC1
C10H18O3
MolWeight186.25
TPSA46.53
logP1.49
QED0.68
SAscore2.16
Similarity0.19
CCCCN1CCCCCCC1=O
C11H21NO
MolWeight183.29
TPSA20.31
logP2.58
QED0.66
SAscore1.83
Similarity0.19
O=C(CC1CCCCC1)NC1CC1
C11H19NO
MolWeight181.28
TPSA29.1
logP2.23
QED0.71
SAscore1.83
Similarity0.19
OCC1CCCC1C1CCCCC1
C12H22O
MolWeight182.31
TPSA20.23
logP2.98
QED0.7
SAscore2.98
Similarity0.18
CNC(=O)CC1CCCCCCCC1
C12H23NO
MolWeight197.32
TPSA29.1
logP2.87
QED0.72
SAscore2.27
Similarity0.17
O=C(O)C1CCCCC1C1CCCCC1
C13H22O2
MolWeight210.32
TPSA37.3
logP3.46
QED0.76
SAscore2.82
Similarity0.16
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)42.08
???
Molecular Refractivity (MR)13.851
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Volume55
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Density0.765
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pKa9.425
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Check Acidbase
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nHA0
???
nHD0
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nRot0
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nRing1
???
MaxRing3
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nHet0
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fChar0
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nRig3
???
Flexibility0.0
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Stereo Centers0
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TPSA0.0
???
logS-1.784
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logP1.17
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Medicinal Chemistry
QED0.381
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SAscore1.014
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SCscore1.435
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Fsp31.0
???
NPscore-0.078
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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 Permeability1.32
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MDCK Permeability-4.3e-05
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Pgp-inhibitor-
???
Pgp-substrate+++
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HIA+++
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F20%+++
???
F30%+++
???
Distribution
PPB30.929%
???
VD2.421
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BBB Penetration-
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Fu34.698%
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Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
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Excretion
CL1.779
???
T1/20.044
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Toxicity
hERG Blockers---
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H-HT--
???
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 Factors0.96
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IGC50-1.016
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LC50FM2.776
???
LC50DM8.137
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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---
???
NR-ER---
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NR-ER-LBD---
???
NR-PPAR-gamma---
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SR-ARE---
???
SR-ATAD5---
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SR-HSE---
???
SR-MMP---
???
SR-p53---
???
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---
???