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O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
Optimized 10
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c2c1=O)Nc1ccccc1
C19H12Cl2N2O4
MolWeight402.02
TPSA99.26
logP3.41
QED0.57
SAscore2.5
Similarity0.88
O=C(/C=C/c1c(C(=O)O)[nH]c(Cl)c1Cl)Nc1ccccc1
C14H10Cl2N2O3
MolWeight324.01
TPSA82.19
logP3.47
QED0.75
SAscore2.47
Similarity0.68
O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/C(=O)n1cccc1
C16H10Cl2N2O3
MolWeight348.01
TPSA75.09
logP3.12
QED0.69
SAscore2.88
Similarity0.63
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)N[C@@H]1[CH]C1
C15H11Cl2N2O3
MolWeight337.01
TPSA82.19
logP2.62
QED0.75
SAscore3.48
Similarity0.62
O=C(/C=C/C1=C(C(=O)O)Nc2cc(Cl)cc(Cl)c2N=C1)Nc1ccccc1
C19H13Cl2N3O3
MolWeight401.03
TPSA90.79
logP4.1
QED0.65
SAscore2.98
Similarity0.62
O=C(/C=C/C1=C(C(=O)O)Nc2cc(Cl)cc(Cl)c2NC1=O)Nc1ccccc1
C19H13Cl2N3O4
MolWeight417.03
TPSA107.53
logP2.8
QED0.56
SAscore2.79
Similarity0.61
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c2c1=O)NC1=CC=CC1
C18H12Cl2N2O4
MolWeight390.02
TPSA99.26
logP2.85
QED0.69
SAscore3.2
Similarity0.6
O=C(O)CNC(=O)/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12
C14H10Cl2N2O5
MolWeight356.0
TPSA119.49
logP1.15
QED0.61
SAscore2.62
Similarity0.59
O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)N[C@@H]1CC(=O)N1
C15H11Cl2N3O4
MolWeight367.01
TPSA111.29
logP1.35
QED0.49
SAscore3.43
Similarity0.59
O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1/C=C/C(=O)N1C=CC=CC1
C17H12Cl2N2O3
MolWeight362.02
TPSA73.4
logP3.49
QED0.81
SAscore3.23
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)375.21
???
Molecular Refractivity (MR)99.384
???
Volume300
???
Density1.251
???
pKa5.854
???
Check Acidacid
???
nHA2
???
nHD3
???
nRot4
???
nRing3
???
MaxRing9
???
nHet7
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers0
???
TPSA82.19
???
logS-5.194
???
logP4.825
???
Medicinal Chemistry
QED0.572
???
SAscore2.345
???
SCscore3.675
???
Fsp30.0
???
NPscore-0.877
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule2 alert(s)
???
Absorption
Caco-2 Permeability1.028
???
MDCK Permeability6.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA++
???
F20%+++
???
F30%+++
???
Distribution
PPB87.429%
???
VD0.996
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate--
???
Excretion
CL0.647
???
T1/20.965
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors1.407
???
IGC502.165
???
LC50FM6.031
???
LC50DM8.117
???
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 Rule1 alert(s)
???
Skin Sensitization Rule6 alert(s)
???
Aquatic Toxicity Rule3 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???