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Cc1cccc2ccccc12
Cc1cccc2ccccc12
Optimized 10
Cc1cccccc(O)cc2ccccc12
C15H14O
MolWeight210.28
TPSA20.23
logP3.98
QED0.7
SAscore1.95
Similarity0.59
Cc1ccccc1Nc1cccc2ccccc12
C17H15N
MolWeight233.31
TPSA12.03
logP4.89
QED0.66
SAscore1.48
Similarity0.55
Cc1ccc2ccccc2c1Cc1cccs1
C16H14S
MolWeight238.35
TPSA0.0
logP4.8
QED0.6
SAscore1.93
Similarity0.49
Cc1ccc2ccccc2c1-c1cccc(=O)n1C
C17H15NO
MolWeight249.31
TPSA22.0
logP3.51
QED0.65
SAscore2.13
Similarity0.48
COC(=O)Cc1c(C)ccc2ccccc12
C14H14O2
MolWeight214.26
TPSA26.3
logP2.86
QED0.72
SAscore1.78
Similarity0.48
Cc1ccc2ccccc2c1-c1nccn1C
C15H14N2
MolWeight222.29
TPSA17.82
logP3.55
QED0.61
SAscore2.06
Similarity0.47
Cc1ccccc1Cc1ccc2ccccc2c1
C18H16
MolWeight232.33
TPSA0.0
logP4.74
QED0.6
SAscore1.53
Similarity0.44
Cc1ccccc1Cn1c(C)cc2ccccc21
C17H17N
MolWeight235.33
TPSA4.93
logP4.31
QED0.62
SAscore1.74
Similarity0.42
COC(=O)c1ccccc1-c1cccc2cccc(C)c12
C19H16O2
MolWeight276.34
TPSA26.3
logP4.6
QED0.64
SAscore1.81
Similarity0.42
Cc1ccccc1CNCc1ccccc1
C15H17N
MolWeight211.31
TPSA12.03
logP3.29
QED0.82
SAscore1.39
Similarity0.41
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)142.2
???
Molecular Refractivity (MR)48.685
???
Volume141
???
Density1.009
???
pKa7.223
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing10
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-3.562
???
logP3.148
???
Medicinal Chemistry
QED0.53
???
SAscore1.311
???
SCscore1.763
???
Fsp30.091
???
NPscore-0.33
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.731
???
MDCK Permeability-2.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB83.291%
???
VD7.579
???
BBB Penetration+
???
Fu23.105%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.043
???
T1/20.052
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.592
???
IGC500.722
???
LC50FM4.5
???
LC50DM9.219
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???