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Clc1ccc2c(Cl)cccc2c1
Clc1ccc2c(Cl)cccc2c1
Optimized 10
O=c1cc1Oc1c(Cl)ccc2c(Cl)cccc12
C13H6Cl2O2
MolWeight265.09
TPSA26.3
logP4.17
QED0.69
SAscore2.18
Similarity0.47
O=c1ccc(-c2cc(Cl)c3ccc(Cl)cc3c2)co1
C15H8Cl2O2
MolWeight291.13
TPSA30.21
logP4.77
QED0.65
SAscore2.26
Similarity0.47
Cc1ccc(Cl)cccccc1Cl
C11H10Cl2
MolWeight213.11
TPSA0.0
logP4.43
QED0.6
SAscore1.66
Similarity0.46
Clc1ccc(Cl)c(-c2nccc3ccccc23)c1
C15H9Cl2N
MolWeight274.15
TPSA12.89
logP5.21
QED0.59
SAscore1.83
Similarity0.46
Clc1ccc2c(Cl)cc(CNC3CC3)cc2c1
C14H13Cl2N
MolWeight266.17
TPSA12.03
logP4.4
QED0.87
SAscore2.03
Similarity0.44
O=c1c(Cl)cccc2cc(N3CCCC3)ccc12
C15H14ClNO
MolWeight259.74
TPSA20.31
logP3.45
QED0.78
SAscore1.99
Similarity0.43
O=S(=O)(Nc1ccccc1Cl)c1cccc(Cl)c1
C12H9Cl2NO2S
MolWeight302.18
TPSA46.17
logP3.79
QED0.94
SAscore1.62
Similarity0.42
Clc1ccc2c(Cl)cccc2c1OC1CCC1
C14H12Cl2O
MolWeight267.15
TPSA9.23
logP5.08
QED0.74
SAscore2.08
Similarity0.41
Clc1ccccc1Oc1c(Cl)cccc1Cl
C12H7Cl3O
MolWeight273.55
TPSA9.23
logP5.44
QED0.71
SAscore1.71
Similarity0.39
Cc1cccc(Cl)c1Cl
C7H6Cl2
MolWeight161.03
TPSA0.0
logP3.3
QED0.55
SAscore1.65
Similarity0.38
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)197.06
???
Molecular Refractivity (MR)53.968
???
Volume156
???
Density1.263
???
pKa6.31
???
Check Acidbase
???
nHA0
???
nHD0
???
nRot0
???
nRing2
???
MaxRing10
???
nHet2
???
fChar0
???
nRig11
???
Flexibility0.0
???
Stereo Centers0
???
TPSA0.0
???
logS-5.583
???
logP4.147
???
Medicinal Chemistry
QED0.595
???
SAscore1.599
???
SCscore2.283
???
Fsp30.0
???
NPscore-1.15
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.732
???
MDCK Permeability-6.1e-06
???
Pgp-inhibitor---
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.275%
???
VD10.691
???
BBB Penetration+
???
Fu27.158%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.887
???
T1/20.049
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors3.669
???
IGC501.461
???
LC50FM5.384
???
LC50DM9.533
???
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 Rule2 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???