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Cc1ccccc1
Cc1ccccc1
Optimized 10
Cc1ccccccccc1C
C12H14
MolWeight158.11
TPSA0.0
logP4.49
QED0.54
SAscore1.37
Similarity0.42
Cc1ccccc1Cc1cccc2c1C2
C15H14
MolWeight194.11
TPSA0.0
logP4.45
QED0.59
SAscore2.01
Similarity0.31
Cc1ccccc1Cc1ccccc1C(=O)O
C15H14O2
MolWeight226.1
TPSA37.3
logP3.88
QED0.87
SAscore1.6
Similarity0.28
Cc1ccccc1Cc1ccccc1N=CC1=CC1
C18H17N
MolWeight247.14
TPSA12.36
logP5.37
QED0.7
SAscore2.51
Similarity0.25
Cc1ccccc1Cc1ccccc1Cc1ccccc1
C21H20
MolWeight272.16
TPSA0.0
logP6.48
QED0.61
SAscore1.63
Similarity0.24
Cc1ccccc1Cc1ccccc1C1C=CC=CC1
C20H20
MolWeight260.16
TPSA0.0
logP6.36
QED0.71
SAscore2.81
Similarity0.23
Cc1ccccc1Cc1ccccc1OC1C=CC=CC=C1
C21H20O
MolWeight288.15
TPSA9.23
logP5.72
QED0.77
SAscore2.66
Similarity0.21
Cc1ccccc1Cc1ccccc1CC=Cc1ccc(O)o1
C21H20O2
MolWeight304.15
TPSA33.37
logP5.62
QED0.71
SAscore2.58
Similarity0.21
Cc1ccccc1Cc1ccccc1Cc1ccccc1C1C=C1
C24H22
MolWeight310.17
TPSA0.0
logP7.17
QED0.52
SAscore2.23
Similarity0.2
Cc1ccccc1Cc1ccccc1Cc1cccc2c1CC(C)C2
C25H26
MolWeight326.2
TPSA0.0
logP7.42
QED0.56
SAscore2.64
Similarity0.19
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)92.14
???
Molecular Refractivity (MR)31.179
???
Volume99
???
Density0.931
???
pKa7.742
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing1
???
MaxRing6
???
nHet0
???
fChar0
???
nRig6
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-1.986
???
logP1.995
???
Medicinal Chemistry
QED0.459
???
SAscore1.0
???
SCscore1.281
???
Fsp30.143
???
NPscore-0.902
???
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 Permeability1.716
???
MDCK Permeability-3.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB62.851%
???
VD2.803
???
BBB Penetration++
???
Fu36.330%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL2.056
???
T1/20.018
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.133
???
IGC500.001
???
LC50FM3.417
???
LC50DM8.358
???
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)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???