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Clc1cc(Cl)c2c(c1)CCc1ccccc1C2n1ccnc1
Clc1cc(Cl)c2c(c1)CCc1ccccc1C2n1ccnc1
Optimized 10
O=C1CCc2cc(Cl)cc(Cl)c2C(n2ccnc2)c2ccccc21
C19H14Cl2N2O
MolWeight356.05
TPSA34.89
logP4.08
QED0.62
SAscore3.09
Similarity0.8
Clc1cc(Cl)c2c(c1)CCc1ccccc1C2n1ccnn1
C17H13Cl2N3
MolWeight329.05
TPSA30.71
logP3.98
QED0.67
SAscore3.13
Similarity0.73
Clc1cc(Cl)c2c(c1)CCc1ccccc1C2N1C=C1
C17H13Cl2N
MolWeight301.04
TPSA3.01
logP5.39
QED0.72
SAscore3.06
Similarity0.73
OC(C1c2ccccc2CCc2cc(Cl)cc(Cl)c21)n1ccnc1
C19H16Cl2N2O
MolWeight358.06
TPSA38.05
logP4.06
QED0.73
SAscore3.53
Similarity0.73
Clc1cc(Cl)c2c(c1)CCc1ccccc1C2n1cccc1-n1ccnc1
C22H17Cl2N3
MolWeight393.08
TPSA22.75
logP5.18
QED0.43
SAscore3.28
Similarity0.7
OC(Cn1ccnc1)=NC1c2ccccc2CCc2cc(Cl)cc(Cl)c21
C20H17Cl2N3O
MolWeight385.07
TPSA50.41
logP4.45
QED0.51
SAscore3.43
Similarity0.67
O=c1ccn(C2c3ccccc3CCc3cc(Cl)cc(Cl)c32)c(-n2ccnc2)n1
C22H16Cl2N4O
MolWeight422.07
TPSA52.71
logP4.14
QED0.48
SAscore3.39
Similarity0.66
O=c1ccn(C2c3ccccc3CCc3cc(Cl)cc(Cl)c32)c(Cl)c1
C20H14Cl3NO
MolWeight389.01
TPSA22.0
logP5.28
QED0.5
SAscore3.21
Similarity0.65
Clc1cc(Cl)c2c(c1)CCc1ccccc1C2n1cc2nc1C2
C19H14Cl2N2
MolWeight340.05
TPSA17.82
logP4.05
QED0.48
SAscore4.03
Similarity0.65
Clc1ccc2c(c1)CCc1cc(Cl)cc(Cl)c1C2N1Cc2ccccc2C1n1ccnc1
C26H20Cl3N3
MolWeight479.07
TPSA21.06
logP6.9
QED0.31
SAscore3.72
Similarity0.64
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)329.23
???
Molecular Refractivity (MR)89.78
???
Volume272
???
Density1.21
???
pKa5.664
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot1
???
nRing4
???
MaxRing15
???
nHet4
???
fChar0
???
nRig22
???
Flexibility0.045
???
Stereo Centers1
???
TPSA17.82
???
logS-5.665
???
logP4.926
???
Medicinal Chemistry
QED0.619
???
SAscore3.005
???
SCscore4.022
???
Fsp30.167
???
NPscore-0.885
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.453
???
MDCK Permeability6.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB95.217%
???
VD15.018
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate++
???
Excretion
CL1.007
???
T1/20.011
???
Toxicity
hERG Blockers++
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors3.384
???
IGC501.945
???
LC50FM6.641
???
LC50DM9.151
???
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 Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???