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Cc1ccc(-c2ccc(C)cn2)nc1
Cc1ccc(-c2ccc(C)cn2)nc1
Optimized 10
Cc1ccc(-c2ccc(-c3ccc(C)cn3)c(F)c2C)nc1
C19H17FN2
MolWeight292.14
TPSA25.78
logP5.21
QED0.67
SAscore2.29
Similarity0.59
CC1=CC=C(c2ccc(C)cn2)CN=C1c1ccc(C)cn1
C19H19N3
MolWeight289.16
TPSA38.14
logP3.77
QED0.84
SAscore2.94
Similarity0.58
Cc1ccc(-c2ccc(C)c(C3CC3)n2)nc1
C15H16N2
MolWeight224.13
TPSA25.78
logP3.9
QED0.78
SAscore2.2
Similarity0.54
Cc1ccc(-c2ccc(C)c(Cc3ccc(C)nc3)n2)nc1
C19H19N3
MolWeight289.16
TPSA38.67
logP4.05
QED0.73
SAscore2.3
Similarity0.49
Cc1ccc(-c2ccc(C)c(CC=CC3=CC3)n2)nc1
C18H18N2
MolWeight262.15
TPSA25.78
logP4.57
QED0.83
SAscore2.9
Similarity0.49
Cc1ccc(-c2ccc(-c3ccc(C)cn3)c(-c3ccccn3)c2)nc1
C23H19N3
MolWeight337.16
TPSA38.67
logP5.78
QED0.5
SAscore2.22
Similarity0.49
Cc1ccc(-c2ccc(C)c(Cn3cccc3)n2)nc1
C17H17N3
MolWeight263.14
TPSA30.71
logP3.7
QED0.72
SAscore2.49
Similarity0.48
CC1=CC=C(c2ccc(C)cn2)NC(=O)C(c2ccc(C)cn2)=CN=CN1
C21H21N5O
MolWeight359.17
TPSA79.27
logP2.66
QED0.86
SAscore3.77
Similarity0.48
Cc1ccc(-c2ccc(C)c(OC[C@@H]3C[C@@H]3C)n2)nc1
C17H20N2O
MolWeight268.16
TPSA35.01
logP3.79
QED0.85
SAscore3.15
Similarity0.48
Cc1ccc(-c2ccc(CCc3nc(-c4ccc(C)cn4)ccc3C)cn2)nc1
C25H24N4
MolWeight380.2
TPSA51.56
logP5.56
QED0.47
SAscore2.49
Similarity0.48
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)184.24
???
Molecular Refractivity (MR)56.942
???
Volume179
???
Density1.029
???
pKa6.418
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot1
???
nRing2
???
MaxRing6
???
nHet2
???
fChar0
???
nRig12
???
Flexibility0.083
???
Stereo Centers0
???
TPSA25.78
???
logS-2.056
???
logP2.76
???
Medicinal Chemistry
QED0.681
???
SAscore1.908
???
SCscore1.939
???
Fsp30.167
???
NPscore-0.838
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.507
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB89.354%
???
VD2.49
???
BBB Penetration-
???
Fu24.356%
???
Metabolism
CYP1A2 inhibitor+
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL1.625
???
T1/20.419
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+++
???
AMES Toxicity+++
???
FDAMDD--
???
Skin Sensitization+
???
Carcinogencity++
???
Eye Corrosion++
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors1.177
???
IGC500.567
???
LC50FM3.909
???
LC50DM9.198
???
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)
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Skin Sensitization Rule0 alert(s)
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Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
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SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???