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CC(=O)ONC(=O)c1ccccc1O
CC(=O)ONC(=O)c1ccccc1O
Optimized 10
CC(=O)ONC(=O)c1ccccc1C#N
C10H8N2O3
MolWeight204.05
TPSA79.19
logP0.63
QED0.68
SAscore2.29
Similarity0.68
CC(=O)ONC(=O)c1ccccc1CCc1ccccc1O
C17H17NO4
MolWeight299.12
TPSA75.63
logP2.6
QED0.85
SAscore2.19
Similarity0.56
CC(=O)ONC(=O)c1ccccc1-c1cccs1
C13H11NO3S
MolWeight261.05
TPSA55.4
logP1.69
QED0.85
SAscore2.2
Similarity0.56
CC(=O)ONC(=O)c1ccccc1OC(O)C1=CC=C1
C14H13NO5
MolWeight275.08
TPSA84.86
logP0.08
QED0.63
SAscore3.26
Similarity0.55
CC(=O)ONC(=O)c1ccccc1N1CCCCC1O
C14H18N2O4
MolWeight278.13
TPSA78.87
logP0.71
QED0.79
SAscore2.93
Similarity0.54
CC(=O)ONC(=O)c1ccccc1Oc1ccccc1
C15H13NO4
MolWeight271.08
TPSA64.63
logP2.24
QED0.87
SAscore1.91
Similarity0.51
CC(=O)ONC(=O)c1ccccc1OOC(O)C1=CCCC1
C15H17NO6
MolWeight307.11
TPSA94.09
logP0.91
QED0.37
SAscore3.55
Similarity0.49
CC(=O)ONC(=O)c1ccccc1OCC(=O)NNC(=O)c1ccccc1O
C18H17N3O7
MolWeight387.11
TPSA143.06
logP0.94
QED0.55
SAscore2.24
Similarity0.49
CC(=O)ONC(=O)c1ccccc1OOCc1nc[nH]n1
C12H12N4O5
MolWeight292.08
TPSA115.43
logP-0.19
QED0.61
SAscore3.3
Similarity0.48
CC(=O)ONC(=O)c1ccccc1OCC(=O)ONC1CC1
C14H16N2O6
MolWeight308.1
TPSA102.96
logP0.64
QED0.74
SAscore2.66
Similarity0.48
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)195.17
???
Molecular Refractivity (MR)47.339
???
Volume168
???
Density1.162
???
pKa7.536
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot1
???
nRing1
???
MaxRing6
???
nHet5
???
fChar0
???
nRig8
???
Flexibility0.125
???
Stereo Centers0
???
TPSA75.63
???
logS-1.553
???
logP0.6
???
Medicinal Chemistry
QED0.643
???
SAscore2.093
???
SCscore1.935
???
Fsp30.111
???
NPscore-0.272
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.775
???
MDCK Permeability-1.8e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB60.638%
???
VD0.518
???
BBB Penetration-
???
Fu42.920%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL0.97
???
T1/20.912
???
Toxicity
hERG Blockers---
???
H-HT+
???
DILI++
???
AMES Toxicity+++
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors0.574
???
IGC500.335
???
LC50FM3.692
???
LC50DM8.486
???
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 Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule1 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???