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NC(=O)c1cccc(O)c1O
NC(=O)c1cccc(O)c1O
Optimized 10
NC(=O)c1cccc(O)c1C(F)F
C8H7F2NO2
MolWeight187.04
TPSA63.32
logP0.95
QED0.74
SAscore2.38
Similarity0.57
NC(=O)c1cccc(O)c1O[SH]=c1cc1
C10H9NO3S
MolWeight223.03
TPSA72.55
logP2.23
QED0.54
SAscore3.44
Similarity0.49
CC(C)(COc1c(O)cccc1C(N)=O)c1cccc(O)c1O
C17H19NO5
MolWeight317.13
TPSA113.01
logP1.9
QED0.63
SAscore2.59
Similarity0.42
NC(=O)c1cccc(O)c1ONC(O)c1cccc(O)c1Cl
C14H13ClN2O5
MolWeight324.05
TPSA125.04
logP1.21
QED0.42
SAscore3.38
Similarity0.39
NC(=O)c1cccc(O)c1ONS(=O)(=O)c1cccc(O)c1
C13H12N2O6S
MolWeight324.04
TPSA138.95
logP0.97
QED0.59
SAscore2.59
Similarity0.39
NC(=O)c1cccc(O)c1ONC(=O)c1ccco1
C12H10N2O5
MolWeight262.06
TPSA114.79
logP0.64
QED0.71
SAscore2.58
Similarity0.39
NC(=O)c1cccc(O)c1OOC(O)c1cccc(Cl)c1
C14H12ClNO5
MolWeight309.04
TPSA102.01
logP2.27
QED0.45
SAscore3.14
Similarity0.38
NC(=O)c1cccc(O)c1ONC(=O)c1ccc2c(O)c1OCC2
C16H14N2O6
MolWeight330.09
TPSA131.11
logP0.56
QED0.61
SAscore3.6
Similarity0.37
NC(=O)c1cccc(O)c1ONC(=O)C1c2cc[nH]c21
C13H11N3O4
MolWeight273.07
TPSA117.44
logP0.62
QED0.6
SAscore3.7
Similarity0.37
NC(=O)c1cccc(O)c1ON[C@@H]1Cc2cccc(O)c2[C@@H]1F
C16H15FN2O4
MolWeight318.1
TPSA104.81
logP1.77
QED0.64
SAscore3.79
Similarity0.37
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)153.14
???
Molecular Refractivity (MR)38.289
???
Volume132
???
Density1.16
???
pKa7.985
???
Check Acidbase
???
nHA3
???
nHD3
???
nRot1
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig7
???
Flexibility0.143
???
Stereo Centers0
???
TPSA83.55
???
logS-1.152
???
logP0.197
???
Medicinal Chemistry
QED0.504
???
SAscore1.914
???
SCscore1.992
???
Fsp30.0
???
NPscore0.228
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS1 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule1 alert(s)
???
Chelator Rule2 alert(s)
???
Absorption
Caco-2 Permeability0.693
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB43.381%
???
VD0.926
???
BBB Penetration+
???
Fu58.164%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.209
???
T1/20.05
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.45
???
IGC50-0.271
???
LC50FM2.894
???
LC50DM9.065
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???