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CNc1ncccc1C(=O)O
CNc1ncccc1C(=O)O
Optimized 10
CNc1ncccc1-c1ccccc1C(=O)O
C13H12N2O2
MolWeight228.25
TPSA62.22
logP2.49
QED0.85
SAscore1.94
Similarity0.56
CNc1ncccc1C(=O)c1ncccc1C(=O)O
C13H11N3O3
MolWeight257.25
TPSA92.18
logP1.45
QED0.81
SAscore2.26
Similarity0.54
CNc1ncccc1C(=O)OC1C[C@H]1CO
C11H14N2O3
MolWeight222.24
TPSA71.45
logP0.66
QED0.73
SAscore3.22
Similarity0.53
CCNC=CC(=O)Nc1ncccc1C(=O)O
C11H13N3O3
MolWeight235.24
TPSA91.32
logP0.84
QED0.66
SAscore2.63
Similarity0.51
CNc1ncccc1C(=O)N1CCCCC1
C12H17N3O
MolWeight219.29
TPSA45.23
logP1.75
QED0.82
SAscore1.91
Similarity0.49
CNc1ncccc1-c1nccnc1C(=O)O
C11H10N4O2
MolWeight230.23
TPSA88.0
logP1.28
QED0.82
SAscore2.45
Similarity0.47
CNc1ncccc1C(=O)OC1CCCCC1
C13H18N2O2
MolWeight234.3
TPSA51.22
logP2.61
QED0.82
SAscore2.12
Similarity0.46
CNc1ncccc1C(=O)Oc1cnccn1
C11H10N4O2
MolWeight230.23
TPSA77.0
logP1.13
QED0.8
SAscore2.39
Similarity0.46
CNc1ncccc1C(=O)N[C@H]1[CH]C[C@@H](C)CC1
C14H20N3O
MolWeight246.33
TPSA54.02
logP2.25
QED0.86
SAscore3.56
Similarity0.45
CNc1ncccc1C(=O)NCC[C@@H]1CCCO1
C13H19N3O2
MolWeight249.31
TPSA63.25
logP1.42
QED0.83
SAscore2.61
Similarity0.44
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)152.15
???
Molecular Refractivity (MR)40.743
???
Volume136
???
Density1.119
???
pKa7.325
???
Check Acidacid
???
nHA3
???
nHD2
???
nRot2
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig7
???
Flexibility0.286
???
Stereo Centers0
???
TPSA62.22
???
logS-1.62
???
logP0.822
???
Medicinal Chemistry
QED0.658
???
SAscore1.914
???
SCscore1.911
???
Fsp30.143
???
NPscore-0.816
???
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 Permeability1.112
???
MDCK Permeability-2.5e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB34.712%
???
VD0.477
???
BBB Penetration-
???
Fu40.097%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.155
???
T1/20.021
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI+
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.148
???
IGC50-0.559
???
LC50FM2.477
???
LC50DM8.927
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule2 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???