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NC(=O)N1c2ccccc2CC(=O)c2ccccc21
NC(=O)N1c2ccccc2CC(=O)c2ccccc21
Optimized 10
CC(=O)N1c2ccccc2CC(=O)c2ccccc21
C16H13NO2
MolWeight251.09
TPSA37.38
logP2.72
QED0.72
SAscore2.11
Similarity0.83
C=C1c2ccccc2C(=O)Cc2ccccc2N1C(N)=O
C17H14N2O2
MolWeight278.11
TPSA63.4
logP2.4
QED0.8
SAscore2.47
Similarity0.77
NC(=O)N1c2ccccc2CC(=O)c2ccccc2N1C(=O)O
C16H13N3O4
MolWeight311.09
TPSA103.94
logP1.49
QED0.78
SAscore2.75
Similarity0.71
NC(=O)N1c2ccccc2CC(=O)c2ccccc2C(=O)c2ccccc21
C22H16N2O3
MolWeight356.12
TPSA80.47
logP2.9
QED0.66
SAscore2.67
Similarity0.68
NC(=O)N1C(=O)CC(=O)N(C(N)=O)c2ccccc2C(=O)Cc2ccccc21
C19H16N4O5
MolWeight380.11
TPSA143.87
logP0.96
QED0.66
SAscore3.12
Similarity0.68
NC(=O)N1CC(=O)c2ccccc2C(=O)Cc2ccccc21
C17H14N2O3
MolWeight294.1
TPSA80.47
logP1.54
QED0.81
SAscore2.81
Similarity0.66
NC(=O)N1c2ccccc2CC(=O)c2ccccc2N2C(=O)C1C2=O
C18H13N3O4
MolWeight335.09
TPSA100.78
logP0.84
QED0.58
SAscore3.65
Similarity0.65
NC(=O)N1CCN(C(N)=O)c2ccccc2C(=O)Cc2ccccc21
C18H18N4O3
MolWeight338.14
TPSA109.73
logP1.33
QED0.77
SAscore2.9
Similarity0.65
NC(=O)N1C2=CC=CC2N(C(N)=O)c2ccccc2C(=O)Cc2ccccc21
C21H18N4O3
MolWeight374.14
TPSA109.73
logP1.89
QED0.74
SAscore3.86
Similarity0.64
NC(=O)N1C(=O)CC(F)(F)N(C(N)=O)c2ccccc2CC(=O)c2ccccc21
C19H16F2N4O4
MolWeight402.11
TPSA126.8
logP1.74
QED0.66
SAscore3.48
Similarity0.64
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)252.27
???
Molecular Refractivity (MR)72.641
???
Volume219
???
Density1.152
???
pKa6.084
???
Check Acidbase
???
nHA2
???
nHD1
???
nRot0
???
nRing3
???
MaxRing15
???
nHet4
???
fChar0
???
nRig19
???
Flexibility0.0
???
Stereo Centers0
???
TPSA63.4
???
logS-3.201
???
logP2.642
???
Medicinal Chemistry
QED0.783
???
SAscore2.158
???
SCscore2.643
???
Fsp30.067
???
NPscore-0.118
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.408
???
MDCK Permeability1.6e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB53.056%
???
VD2.212
???
BBB Penetration+++
???
Fu28.416%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate++
???
Excretion
CL1.151
???
T1/20.77
???
Toxicity
hERG Blockers---
???
H-HT++
???
DILI--
???
AMES Toxicity--
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity++
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.757
???
IGC500.826
???
LC50FM4.327
???
LC50DM9.178
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???