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Cn1ccc2c(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)ncnc21
Cn1ccc2c(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)ncnc21
Optimized 10
Cn1ccc2c(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)cc3Cl)ncnc21
C17H9Cl2N7O3
MolWeight429.01
TPSA131.48
logP2.5
QED0.53
SAscore3.09
Similarity1.0
Cn1ccc2c(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=N)cc3Cl)ncnc21
C17H10Cl2N8O2
MolWeight428.03
TPSA138.26
logP2.27
QED0.51
SAscore3.39
Similarity0.86
Cn1ccc2c(Oc3c(Cl)cc(-n4nc(C#N)[nH]c4=O)cc3Cl)ncnc21
C16H9Cl2N7O2
MolWeight401.02
TPSA114.41
logP2.95
QED0.56
SAscore3.2
Similarity0.83
CN1C=Cc2c(ncnc2Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)C1
C18H11Cl2N7O3
MolWeight443.03
TPSA129.79
logP2.41
QED0.65
SAscore3.49
Similarity0.72
Cn1ccc2c(Oc3c(Cl)cc(-n4nc(C#N)c(=O)[nH]c4=O)c4c3C=NC4)ncnc21
C19H11ClN8O3
MolWeight434.06
TPSA143.84
logP2.15
QED0.51
SAscore3.68
Similarity0.71
Cn1ccc2c(Oc3c(Cl)cc(-n4nc(C#N)cc(Cl)c4=O)cc3Cl)ncnc21
C18H9Cl3N6O2
MolWeight445.99
TPSA98.62
logP4.46
QED0.47
SAscore3.07
Similarity0.71
Cn1ccc2c(Oc3c(Cl)cc(-n4nc(Cl)cc4C#N)cc3Cl)ncnc21
C17H9Cl3N6O
MolWeight417.99
TPSA81.55
logP4.47
QED0.48
SAscore3.12
Similarity0.69
Cn1ccc2c(Oc3c(Cl)cc(-n4nc(C#N)c(Cl)cc4=O)c4c3CCC4)ncnc21
C21H14Cl2N6O2
MolWeight452.06
TPSA98.62
logP3.83
QED0.47
SAscore3.27
Similarity0.61
Cn1ccc2c(Oc3c(Cl)cc(C4=NN=C(C#N)C(=O)NC4)cc3Cl)ncnc21
C18H11Cl2N7O2
MolWeight427.04
TPSA117.55
logP2.7
QED0.69
SAscore3.42
Similarity0.6
Cn1c(=O)c(C#N)nn(-c2ccc(Oc3ncnc4c3ccn4C)c(Cl)c2)c(=O)c1=O
C19H12ClN7O4
MolWeight437.06
TPSA137.69
logP1.07
QED0.43
SAscore3.02
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)430.21
???
Molecular Refractivity (MR)103.773
???
Volume326
???
Density1.32
???
pKa4.721
???
Check Acidbase
???
nHA9
???
nHD1
???
nRot3
???
nRing4
???
MaxRing9
???
nHet12
???
fChar0
???
nRig25
???
Flexibility0.12
???
Stereo Centers0
???
TPSA131.48
???
logS-4.344
???
logP2.173
???
Medicinal Chemistry
QED0.527
???
SAscore3.091
???
SCscore4.336
???
Fsp30.059
???
NPscore-1.369
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.56
???
MDCK Permeability-6.7e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB99.369%
???
VD0.601
???
BBB Penetration---
???
Fu7.040%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor-
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+++
???
Excretion
CL0.649
???
T1/20.465
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.119
???
IGC502.25
???
LC50FM5.436
???
LC50DM7.714
???
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 Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???