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O=C1Nc2ccccc2/C1=N/c1ccc(O)cc1
O=C1Nc2ccccc2/C1=N/c1ccc(O)cc1
Optimized 10
O=C1Nc2ccccc2/C1=N\c1ccc(C(O)c2ccc(O)cc2)cc1
C21H16N2O3
MolWeight344.12
TPSA81.92
logP3.16
QED0.68
SAscore2.87
Similarity0.69
O=C1Nc2ccccc2/C1=N/c1ccc(-n2ccnc2)cc1
C17H12N4O
MolWeight288.1
TPSA59.28
logP2.85
QED0.79
SAscore2.5
Similarity0.65
O=C1Nc2ccccc2/C1=N/c1ccc(O)cc1CO
C15H12N2O3
MolWeight268.08
TPSA81.92
logP1.94
QED0.78
SAscore2.61
Similarity0.63
O=C1Nc2ccccc2/C1=N/c1ccc(N2CCOCC2)cc1
C18H17N3O2
MolWeight307.13
TPSA53.93
logP3.01
QED0.93
SAscore2.35
Similarity0.62
O=C1Nc2ccccc2/C1=N/c1ccc(-c2ccccc2)cc1
C20H14N2O
MolWeight298.11
TPSA41.46
logP4.23
QED0.75
SAscore2.1
Similarity0.62
O=C1Nc2ccccc2/C1=N/c1ccc(O)c(-c2cccs2)c1
C18H12N2O2S
MolWeight320.06
TPSA61.69
logP3.91
QED0.74
SAscore2.58
Similarity0.61
O=C1Nc2ccccc2/C1=N/c1ccc(O)cc1C1CC1
C17H14N2O2
MolWeight278.11
TPSA61.69
logP3.34
QED0.88
SAscore2.66
Similarity0.6
O=C1Nc2ccccc2/C1=N/c1ccc(O)c2ccccc12
C18H12N2O2
MolWeight288.09
TPSA61.69
logP3.43
QED0.72
SAscore2.38
Similarity0.59
O=C1Nc2ccccc2/C1=N/CC(=O)N(CCO)c1ccc(O)cc1
C18H17N3O4
MolWeight339.12
TPSA102.23
logP0.7
QED0.76
SAscore2.76
Similarity0.58
O=C1Nc2ccccc2/C1=N/c1ccc(O)c(NCc2ccc(O)cc2O)c1
C21H17N3O4
MolWeight375.12
TPSA114.18
logP2.94
QED0.45
SAscore2.69
Similarity0.57
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)238.25
???
Molecular Refractivity (MR)69.376
???
Volume208
???
Density1.145
???
pKa7.22
???
Check Acidbase
???
nHA3
???
nHD2
???
nRot1
???
nRing3
???
MaxRing9
???
nHet4
???
fChar0
???
nRig18
???
Flexibility0.056
???
Stereo Centers0
???
TPSA61.69
???
logS-3.182
???
logP2.465
???
Medicinal Chemistry
QED0.801
???
SAscore2.321
???
SCscore2.405
???
Fsp30.0
???
NPscore-0.404
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule3 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.267
???
MDCK Permeability8.2e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB73.652%
???
VD1.369
???
BBB Penetration+
???
Fu25.547%
???
Metabolism
CYP1A2 inhibitor+++
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.488
???
T1/20.064
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity+
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors0.73
???
IGC500.92
???
LC50FM4.346
???
LC50DM9.719
???
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 Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???