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O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
Optimized 10
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC(C(=O)O)C1=O
C17H11ClN2O4
MolWeight342.04
TPSA95.83
logP1.4
QED0.65
SAscore2.94
Similarity0.82
O=C1NC(=O)C(C(=O)O)N=C(c2ccccc2)c2cc(Cl)ccc2NC1CO
C19H16ClN3O5
MolWeight401.08
TPSA128.09
logP0.75
QED0.45
SAscore3.79
Similarity0.75
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC(C(=O)O)C(=O)C=CC1O
C20H15ClN2O5
MolWeight398.07
TPSA116.06
logP1.65
QED0.67
SAscore3.94
Similarity0.75
O=C1CNC(C(=O)O)N=C(c2ccccc2)c2cc(Cl)ccc2N1
C17H14ClN3O3
MolWeight343.07
TPSA90.79
logP1.25
QED0.78
SAscore3.58
Similarity0.73
O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC(=O)C12CC2
C19H15ClN2O3
MolWeight354.08
TPSA78.76
logP2.97
QED0.87
SAscore3.53
Similarity0.71
CNC(=O)C1C(=O)Nc2ccc(Cl)cc2C(c2ccccc2)=NC1C(=O)O
C19H16ClN3O4
MolWeight385.08
TPSA107.86
logP1.24
QED0.7
SAscore3.33
Similarity0.71
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC(C(=O)O)C(=O)Nc2ccccc21
C23H16ClN3O4
MolWeight433.08
TPSA107.86
logP3.03
QED0.53
SAscore3.37
Similarity0.7
O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2Nc2ccccc21
C21H15ClN2O2
MolWeight362.08
TPSA61.69
logP4.33
QED0.67
SAscore2.84
Similarity0.69
O=C(O)CN1C(=O)Nc2ccc(Cl)cc2C(c2ccccc2)=NC1C(=O)O
C18H14ClN3O5
MolWeight387.06
TPSA119.3
logP1.62
QED0.74
SAscore3.09
Similarity0.67
O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2N1O
C15H11ClN2O3
MolWeight302.05
TPSA73.13
logP2.29
QED0.89
SAscore3.02
Similarity0.61
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)314.73
???
Molecular Refractivity (MR)83.587
???
Volume256
???
Density1.229
???
pKa6.949
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot2
???
nRing3
???
MaxRing11
???
nHet6
???
fChar0
???
nRig20
???
Flexibility0.1
???
Stereo Centers1
???
TPSA78.76
???
logS-3.019
???
logP2.583
???
Medicinal Chemistry
QED0.836
???
SAscore2.783
???
SCscore3.177
???
Fsp30.062
???
NPscore-0.301
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.23
???
MDCK Permeability1.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB79.419%
???
VD0.294
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL0.582
???
T1/20.266
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.371
???
IGC500.49
???
LC50FM4.619
???
LC50DM8.702
???
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 Rule4 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---
???