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N#Cc1ccc(N)cc1C#N
N#Cc1ccc(N)cc1C#N
Optimized 10
N#Cc1cc(N)ccc1-c1cc(N)ccc1C#N
C14H10N4
MolWeight234.26
TPSA99.62
logP2.26
QED0.74
SAscore2.4
Similarity0.54
N#Cc1ccccc1C(=N)c1cc(N)ccc1C#N
C15H10N4
MolWeight246.27
TPSA97.45
logP2.43
QED0.63
SAscore2.62
Similarity0.48
N#Cc1ccc(N)cc1-n1c(N)ccc1C#N
C12H9N5
MolWeight223.24
TPSA104.55
logP1.39
QED0.71
SAscore3.03
Similarity0.48
N#Cc1ccc(Cc2cc(N)ccc2C#N)s1
C13H9N3S
MolWeight239.3
TPSA73.6
logP2.66
QED0.82
SAscore2.66
Similarity0.47
N#CC1=CC=C[C@H]1Cc1cc(N)ccc1C#N
C14H11N3
MolWeight221.26
TPSA73.6
logP2.32
QED0.78
SAscore3.74
Similarity0.47
N#Cc1ccc(S(=O)(=O)C2=CC=C2)cc1C#N
C12H6N2O2S
MolWeight242.26
TPSA81.72
logP1.66
QED0.79
SAscore2.85
Similarity0.46
N#Cc1ccc(N)cc1C1(C#N)CCCC1=O
C13H11N3O
MolWeight225.25
TPSA90.67
logP1.66
QED0.74
SAscore3.58
Similarity0.45
CN(Cc1ccccc1C#N)C(=O)c1ccc(N)cc1C#N
C17H14N4O
MolWeight290.33
TPSA93.91
logP2.28
QED0.88
SAscore2.3
Similarity0.42
N#CNCc1cccnc1-c1cc(N)ccc1C#N
C14H11N5
MolWeight249.28
TPSA98.52
logP1.77
QED0.49
SAscore2.84
Similarity0.4
N#Cc1ccc(N)cc1C1(N)CCC(F)(F)C1
C12H13F2N3
MolWeight237.25
TPSA75.83
logP2.11
QED0.73
SAscore3.74
Similarity0.38
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)143.15
???
Molecular Refractivity (MR)40.284
???
Volume131
???
Density1.093
???
pKa8.505
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot0
???
nRing1
???
MaxRing6
???
nHet3
???
fChar0
???
nRig8
???
Flexibility0.0
???
Stereo Centers0
???
TPSA73.6
???
logS-2.036
???
logP1.012
???
Medicinal Chemistry
QED0.551
???
SAscore2.337
???
SCscore1.777
???
Fsp30.0
???
NPscore-1.118
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.107
???
MDCK Permeability-2.7e-05
???
Pgp-inhibitor---
???
Pgp-substrate+
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB47.222%
???
VD1.289
???
BBB Penetration--
???
Fu58.406%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate---
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.589
???
T1/20.008
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+
???
FDAMDD---
???
Skin Sensitization++
???
Carcinogencity+
???
Eye Corrosion+++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.125
???
IGC50-0.474
???
LC50FM2.763
???
LC50DM9.526
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???