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Clc1ccc2c(Cl)cccc2c1
Clc1ccc2c(Cl)cccc2c1
Optimized 10
Cc1cccc(Cl)c1-c1ccc(Cl)cc1Cl
C13H9Cl3
MolWeight271.57
TPSA0.0
logP5.62
QED0.63
SAscore1.77
Similarity0.5
Clc1ccc2c(Cl)nccnc(Cl)ccc2c1
C12H7Cl3N2
MolWeight285.56
TPSA25.78
logP4.71
QED0.7
SAscore2.54
Similarity0.49
Clc1ccc2c(Cl)ccc(C3CC3)c2c1
C13H10Cl2
MolWeight237.13
TPSA0.0
logP5.02
QED0.65
SAscore1.98
Similarity0.49
O=c1ccc(-c2cc(Cl)c3ccc(Cl)cc3c2)co1
C15H8Cl2O2
MolWeight291.13
TPSA30.21
logP4.77
QED0.65
SAscore2.26
Similarity0.47
O=c1c(Cl)cccc2cc(N3CCCC3)ccc12
C15H14ClNO
MolWeight259.74
TPSA20.31
logP3.45
QED0.78
SAscore1.99
Similarity0.43
Clc1cccc(-c2nc3c(Cl)cccc3[nH]2)c1
C13H8Cl2N2
MolWeight263.13
TPSA28.68
logP4.54
QED0.69
SAscore1.95
Similarity0.43
O=S(=O)(Nc1ccccc1Cl)c1cccc(Cl)c1
C12H9Cl2NO2S
MolWeight302.18
TPSA46.17
logP3.79
QED0.94
SAscore1.62
Similarity0.42
O=[SH]1(Oc2c(Cl)ccc3c(Cl)cccc23)CC1
C12H10Cl2O2S
MolWeight289.18
TPSA26.3
logP3.47
QED0.68
SAscore3.42
Similarity0.42
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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Huawei CloudSIMM
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---
???