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CC12NC(Cc3ccccc31)c1ccccc12
CC12NC(Cc3ccccc31)c1ccccc12
Optimized 10
CC12NC(Cc3ccccc31)c1ccccc1N=C2O
C17H16N2O
MolWeight264.33
TPSA44.62
logP3.39
QED0.77
SAscore4.2
Similarity0.71
CC12CC(F)(F)c3ccccc3C(Cc3ccccc31)N2
C18H17F2N
MolWeight285.34
TPSA12.03
logP4.28
QED0.76
SAscore4.32
Similarity0.69
CC12NC(Cc3ccccc3S1(=O)=O)c1ccccc12
C16H15NO2S
MolWeight285.37
TPSA46.17
logP2.53
QED0.81
SAscore4.34
Similarity0.65
CC12NC(Cc3ccccc31)C(CO)Cc1ccccc12
C19H21NO
MolWeight279.38
TPSA32.26
logP2.63
QED0.84
SAscore4.25
Similarity0.61
CC12NC(Cc3ccccc31)c1nc(-c3ccccc3)ccc12
C21H18N2
MolWeight298.39
TPSA24.92
logP4.21
QED0.73
SAscore3.91
Similarity0.59
CC1(c2ccccc2C2CC2=O)NC(=O)c2ccccc21
C18H15NO2
MolWeight277.32
TPSA46.17
logP2.75
QED0.92
SAscore3.29
Similarity0.56
OC12NC(Cc3ccccc31)c1ccccc1-c1ccccc12
C21H17NO
MolWeight299.37
TPSA32.26
logP3.75
QED0.66
SAscore3.83
Similarity0.55
CC12c3ccccc3NC(CS1(=O)=O)c1ccccc12
C16H15NO2S
MolWeight285.37
TPSA46.17
logP2.85
QED0.81
SAscore4.34
Similarity0.55
CN1c2ccccc2C2CNC1(C)c1ccccc1C2
C18H20N2
MolWeight264.37
TPSA15.27
logP3.24
QED0.79
SAscore4.08
Similarity0.54
CC12c3ccccc3CC1(O)Sc1ccccc12
C16H14OS
MolWeight254.35
TPSA20.23
logP3.34
QED0.78
SAscore3.65
Similarity0.5
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)221.3
???
Molecular Refractivity (MR)68.919
???
Volume210
???
Density1.054
???
pKa8.528
???
Check Acidbase
???
nHA1
???
nHD1
???
nRot0
???
nRing4
???
MaxRing15
???
nHet1
???
fChar0
???
nRig19
???
Flexibility0.0
???
Stereo Centers2
???
TPSA12.03
???
logS-2.886
???
logP3.151
???
Medicinal Chemistry
QED0.72
???
SAscore3.793
???
SCscore3.101
???
Fsp30.25
???
NPscore1.096
???
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 Permeability1.665
???
MDCK Permeability-1.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB70.139%
???
VD9.108
???
BBB Penetration+++
???
Fu26.417%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+
???
CYP2C9 inhibitor---
???
CYP2C9 substrate-
???
CYP3A4 inhibitor---
???
CYP3A4 substrate+
???
Excretion
CL3.261
???
T1/20.24
???
Toxicity
hERG Blockers--
???
H-HT+
???
DILI---
???
AMES Toxicity+++
???
FDAMDD+
???
Skin Sensitization++
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation++
???
Environmental Toxicity
Bioconcentration Factors1.633
???
IGC501.456
???
LC50FM4.596
???
LC50DM10.697
???
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 Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???