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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CO)c3)nc21
Optimized 10
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
C19H13Cl2N5O
MolWeight397.05
TPSA72.7
logP3.93
QED0.55
SAscore2.48
Similarity0.73
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(CNc3cccc(O)c3)nc21
C21H16Cl2N4O2
MolWeight426.07
TPSA80.04
logP4.19
QED0.5
SAscore2.59
Similarity0.71
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NC3=CC[C@H](CO)CC3)nc21
C21H20Cl2N4O2
MolWeight430.1
TPSA80.04
logP4.07
QED0.64
SAscore3.42
Similarity0.62
Cn1ccc(Nc2cccc(CO)c2)ncncc(-c2c(Cl)cccc2Cl)c1=O
C21H18Cl2N4O2
MolWeight428.08
TPSA80.04
logP3.78
QED0.64
SAscore2.96
Similarity0.62
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N[CH]CC[CH]CO)nc21
C19H18Cl2N4O2
MolWeight404.08
TPSA80.04
logP3.46
QED0.58
SAscore3.34
Similarity0.6
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(-n3ccccc3=O)nc21
C19H12Cl2N4O2
MolWeight398.03
TPSA69.78
logP2.66
QED0.52
SAscore2.63
Similarity0.6
Cn1c(=O)c(-c2c(Cl)cccc2Cl)c2ccnc(Nc3cccc(CO)c3)n21
C20H16Cl2N4O2
MolWeight414.07
TPSA71.56
logP3.54
QED0.52
SAscore2.81
Similarity0.59
CN1C(=O)C(c2c(Cl)cccc2Cl)=Cc2cnc(Nc3cccc(CO)c3)nc2N(CCO)C1=O
C24H21Cl2N5O4
MolWeight513.1
TPSA118.89
logP3.5
QED0.46
SAscore3.05
Similarity0.59
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(CO)cc21
C16H12Cl2N2O2
MolWeight334.03
TPSA55.12
logP2.89
QED0.78
SAscore2.47
Similarity0.57
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cn(-c3cccc(CO)c3Cl)nc21
C20H14Cl3N3O2
MolWeight433.02
TPSA60.05
logP4.45
QED0.5
SAscore2.86
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)427.29
???
Molecular Refractivity (MR)115.882
???
Volume348
???
Density1.228
???
pKa3.562
???
Check Acidbase
???
nHA6
???
nHD2
???
nRot4
???
nRing4
???
MaxRing10
???
nHet8
???
fChar0
???
nRig24
???
Flexibility0.167
???
Stereo Centers0
???
TPSA80.04
???
logS-5.968
???
logP4.538
???
Medicinal Chemistry
QED0.5
???
SAscore2.46
???
SCscore4.53
???
Fsp30.095
???
NPscore-0.775
???
Lipinski RuleAccepted
???
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 Permeability0.575
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.260%
???
VD4.308
???
BBB Penetration--
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.966
???
T1/20.651
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.137
???
IGC502.169
???
LC50FM6.064
???
LC50DM6.87
???
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 Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor--
???