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Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1
Optimized 10
Clc1ccc(C(Cn2ccnc2)NCc2csc3c(Cl)cccc23)c(Cl)c1
C20H16Cl3N3S
MolWeight435.01
TPSA29.85
logP6.01
QED0.37
SAscore3.13
Similarity0.77
O=S1C(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)=CSc2c(Cl)cccc21
C20H15Cl3N2O2S2
MolWeight483.96
TPSA44.12
logP4.83
QED0.41
SAscore4.15
Similarity0.68
Clc1ccc(C(Cn2ccnc2)OCc2csc3c2CCC3)c(Cl)c1
C19H18Cl2N2OS
MolWeight392.05
TPSA27.05
logP5.0
QED0.54
SAscore3.27
Similarity0.62
Clc1ccc(C(Cn2ccnc2)OCc2csc3c2COC3)c(Cl)c1
C18H16Cl2N2O2S
MolWeight394.03
TPSA36.28
logP4.48
QED0.57
SAscore3.52
Similarity0.62
C=CCCc1cscc1COC(Cn1ccnc1)c1ccc(Cl)cc1Cl
C20H20Cl2N2OS
MolWeight406.07
TPSA27.05
logP6.1
QED0.39
SAscore3.46
Similarity0.58
Clc1ccc(C(Cn2ccnc2)OCC2=CSC=CS2)c(Cl)c1
C16H14Cl2N2OS2
MolWeight383.99
TPSA27.05
logP4.72
QED0.63
SAscore3.83
Similarity0.58
Clc1ccc(C(Cn2ccnc2)OCc2c#cccccsc2)c(Cl)c1
C20H16Cl2N2OS
MolWeight402.04
TPSA27.05
logP4.18
QED0.51
SAscore4.51
Similarity0.57
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)nc1
C17H14Cl3N3O
MolWeight381.02
TPSA39.94
logP3.79
QED0.59
SAscore3.06
Similarity0.56
OC(CNc1c(Cl)cccc1Cn1ccnc1)c1ccc(Cl)cc1Cl
C18H16Cl3N3O
MolWeight395.04
TPSA50.08
logP4.34
QED0.61
SAscore2.98
Similarity0.55
N#CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl
C13H11Cl2N3O
MolWeight295.03
TPSA50.84
logP2.75
QED0.85
SAscore3.13
Similarity0.53
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)437.78
???
Molecular Refractivity (MR)113.054
???
Volume343
???
Density1.276
???
pKa5.1
???
Check Acidbase
???
nHA4
???
nHD0
???
nRot6
???
nRing4
???
MaxRing9
???
nHet7
???
fChar0
???
nRig21
???
Flexibility0.286
???
Stereo Centers1
???
TPSA27.05
???
logS-5.756
???
logP7.016
???
Medicinal Chemistry
QED0.324
???
SAscore3.182
???
SCscore4.498
???
Fsp30.15
???
NPscore-1.172
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.556
???
MDCK Permeability2.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB92.688%
???
VD3.356
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate-
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL1.136
???
T1/20.975
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.12
???
IGC502.277
???
LC50FM6.685
???
LC50DM7.874
???
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 Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???