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Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(Cl)c1
Cc1nc2ccc(C(=O)c3cnn(C)c3O)cc2c(=O)n1-c1cccc(Cl)c1
Optimized 10
Cc1nc2ccc(C(=O)c3ccn(C)c3O)cc2c(=O)n1-c1cccc(Br)c1
C21H16BrN3O3
MolWeight438.28
TPSA77.12
logP3.73
QED0.49
SAscore2.61
Similarity0.68
Cc1nc2ccc(C(O)=Nc3cnn(C)c3)cc2c(=O)n1-c1cccc(Cl)c1
C20H16ClN5O2
MolWeight393.83
TPSA85.3
logP3.72
QED0.42
SAscore2.71
Similarity0.67
Cc1nc2ccc(C(=O)CCNC(C)CO)cc2c(=O)n1-c1cccc(Cl)c1
C21H22ClN3O3
MolWeight399.88
TPSA84.22
logP2.89
QED0.6
SAscore2.8
Similarity0.59
Cc1nc2ccc(C(=O)c3cnn(C)c3)cc2c(=O)n1-c1cccc(F)c1F
C20H14F2N4O2
MolWeight380.35
TPSA69.78
logP2.94
QED0.51
SAscore2.49
Similarity0.56
Cc1nc2ccc(C(=O)c3cnn(C)c3-c3nn[nH]n3)cc2c(=O)n1-c1ccco1
C19H14N8O3
MolWeight402.37
TPSA137.38
logP1.43
QED0.45
SAscore3.03
Similarity0.55
Cc1ccc2ncc(C(=O)c3cnn(C)c3C)cc2c1-c1cccc(Cl)c1
C22H18ClN3O
MolWeight375.86
TPSA47.78
logP5.14
QED0.47
SAscore2.38
Similarity0.52
CN1C(=O)c2ccc(C(=O)c3cnn(C)c3O)cc2C1=Nc1cccc(F)c1
C20H15FN4O3
MolWeight378.36
TPSA87.79
logP2.66
QED0.71
SAscore2.98
Similarity0.51
Cc1nc(=O)c2ccc(C(=O)N=c3cnocc3O)cc2n1-c1cccc(Cl)c1
C20H13ClN4O4
MolWeight408.8
TPSA110.58
logP2.78
QED0.55
SAscore3.04
Similarity0.51
Cc1nc2cc(C(=O)c3cnn(C)c3Cl)ccc2n1C(=O)c1ccccc1
C20H15ClN4O2
MolWeight378.82
TPSA69.78
logP3.65
QED0.51
SAscore2.48
Similarity0.48
CCc1nc2ccc(C(=O)c3cnn(C)c3C)cc2c(=O)n1Cc1nccs1
C20H19N5O2S
MolWeight393.47
TPSA82.67
logP2.74
QED0.49
SAscore2.65
Similarity0.45
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)394.82
???
Molecular Refractivity (MR)105.392
???
Volume327
???
Density1.207
???
pKa4.54
???
Check Acidbase
???
nHA7
???
nHD1
???
nRot3
???
nRing4
???
MaxRing10
???
nHet8
???
fChar0
???
nRig24
???
Flexibility0.125
???
Stereo Centers0
???
TPSA90.01
???
logS-4.913
???
logP3.018
???
Medicinal Chemistry
QED0.539
???
SAscore2.534
???
SCscore4.186
???
Fsp30.1
???
NPscore-1.692
???
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 Permeability0.465
???
MDCK Permeability3.1e-06
???
Pgp-inhibitor--
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB97.419%
???
VD0.637
???
BBB Penetration-
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL0.677
???
T1/20.505
???
Toxicity
hERG Blockers-
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.037
???
IGC501.936
???
LC50FM5.254
???
LC50DM6.969
???
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 Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???