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Cc1ccc2ccccc2c1
Cc1ccc2ccccc2c1
Optimized 10
C=C(C)c1ccc2ccccc2c1
C13H12
MolWeight168.24
TPSA0.0
logP3.87
QED0.61
SAscore1.7
Similarity0.64
Cc1ccc2ccccc2c1C1CC1
C14H14
MolWeight182.27
TPSA0.0
logP4.03
QED0.62
SAscore1.76
Similarity0.44
CC(C)(C)c1ccccc1-c1ccc2ccccc2c1
C20H20
MolWeight260.38
TPSA0.0
logP5.8
QED0.52
SAscore1.7
Similarity0.44
Cc1ccc2c(SCC3CC3)cccc2c1
C15H16S
MolWeight228.36
TPSA0.0
logP4.65
QED0.69
SAscore2.05
Similarity0.42
Cc1ccc2cc(C3C4=CC=CCC43)ccc2c1
C18H16
MolWeight232.33
TPSA0.0
logP4.75
QED0.67
SAscore3.28
Similarity0.42
Cc1ccc2cc(C(=O)N3C=CC=CC3)ccc2c1
C17H15NO
MolWeight249.31
TPSA20.31
logP3.67
QED0.76
SAscore2.46
Similarity0.4
Cc1ccc2cc(C(=O)N3CCCC3)ccc2c1
C16H17NO
MolWeight239.32
TPSA20.31
logP3.38
QED0.75
SAscore1.63
Similarity0.4
CNC(=O)c1ccc2ccc3ccccc3c2c1
C16H13NO
MolWeight235.29
TPSA29.1
logP3.35
QED0.64
SAscore1.65
Similarity0.4
CC1=c2ccccc2=c2ccc(C)cc2=CC=C1
C18H16
MolWeight232.33
TPSA0.0
logP2.8
QED0.66
SAscore2.95
Similarity0.4
Cc1ccc(-c2ccccc2C(=O)O)cc1C
C15H14O2
MolWeight226.27
TPSA37.3
logP3.67
QED0.85
SAscore1.52
Similarity0.36
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)142.2
???
Molecular Refractivity (MR)48.685
???
Volume142
???
Density1.001
???
pKa6.655
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing10
???
nHet0
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-3.817
???
logP3.148
???
Medicinal Chemistry
QED0.53
???
SAscore1.238
???
SCscore1.764
???
Fsp30.091
???
NPscore-0.617
???
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 Permeability1.692
???
MDCK Permeability-2.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.221%
???
VD5.317
???
BBB Penetration++
???
Fu17.384%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL2.074
???
T1/20.052
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors2.832
???
IGC500.998
???
LC50FM4.667
???
LC50DM8.994
???
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---
???