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O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
Optimized 10
O=C(O)C(O)C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O
C17H12Cl2N2O4
MolWeight378.02
TPSA98.99
logP1.73
QED0.76
SAscore3.32
Similarity0.73
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC(O)C1C(O)CO
C18H16Cl2N2O4
MolWeight394.05
TPSA102.15
logP2.0
QED0.64
SAscore3.71
Similarity0.72
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1C1(O)CCC1
C19H16Cl2N2O2
MolWeight374.06
TPSA61.69
logP3.21
QED0.83
SAscore3.18
Similarity0.72
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1C1=CC(O)=NC1O
C19H13Cl2N3O3
MolWeight401.03
TPSA94.28
logP3.07
QED0.72
SAscore3.87
Similarity0.71
O=C1NN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
C14H9Cl2N3O
MolWeight305.01
TPSA53.49
logP3.46
QED0.83
SAscore2.44
Similarity0.71
O=C1NC(c2cccs2)C(=O)Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
C21H15Cl2N3O3S
MolWeight459.02
TPSA90.79
logP3.57
QED0.54
SAscore3.89
Similarity0.67
O=C1Nc2ccc(Cl)cc2C(O)=NC(=O)C(O)C(c2ccccc2Cl)=NC1O
C18H13Cl2N3O5
MolWeight421.02
TPSA131.58
logP1.89
QED0.56
SAscore4.22
Similarity0.66
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1(O)C1CC1
C18H14Cl2N2O2
MolWeight360.04
TPSA61.69
logP2.96
QED0.85
SAscore3.14
Similarity0.66
OC1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
C15H12Cl2N2O
MolWeight306.03
TPSA44.62
logP2.72
QED0.85
SAscore3.03
Similarity0.66
O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC(=O)N1C(O)O
C16H11Cl2N3O4
MolWeight379.01
TPSA102.23
logP2.54
QED0.7
SAscore2.78
Similarity0.62
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)320.01
???
Molecular Refractivity (MR)83.18
???
Volume291.23
???
Density1.1
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot1
???
nRing3
???
MaxRing11
???
nHet6
???
fChar0
???
nRig19
???
Flexibility0.05
???
Stereo Centers1
???
TPSA61.69
???
logS-4.507
???
logP2.537
???
Medicinal Chemistry
QED0.85
???
SAscore2.81
???
SCscore2.888
???
Fsp30.07
???
NPscore-0.37
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.733
???
MDCK Permeability0.0
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB90.776%
???
VD1.434
???
BBB Penetration+++
???
Fu14.848%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+++
???
Excretion
CL1.415
???
T1/20.071
???
Toxicity
hERG Blockers--
???
H-HT+++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization-
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.942
???
IGC500.411
???
LC50FM5.317
???
LC50DM5.58
???
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---
???