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CC(=O)Oc1cccc(C(=O)O)c1
CC(=O)Oc1cccc(C(=O)O)c1
Optimized 10
CC(=O)Oc1cccc(C(=O)Nc2ccc(C(=O)O)cc2)c1
C16H13NO5
MolWeight299.28
TPSA92.7
logP2.56
QED0.67
SAscore1.63
Similarity0.55
CC(=O)Oc1cccc(C(O)(C(=O)O)C(C)C)c1
C13H16O5
MolWeight252.27
TPSA83.83
logP1.54
QED0.63
SAscore2.86
Similarity0.55
CC(=O)Oc1cccc(C(=O)N2CCOCC2)c1
C13H15NO4
MolWeight249.27
TPSA55.84
logP1.08
QED0.58
SAscore1.8
Similarity0.54
CC(=O)Oc1cccc(-c2nccn2C(=O)O)c1
C12H10N2O4
MolWeight246.22
TPSA81.42
logP2.0
QED0.65
SAscore2.35
Similarity0.52
CC(=O)Oc1cccc(C(=O)c2cccc3c2C(O)=N3)c1
C16H11NO4
MolWeight281.27
TPSA75.96
logP2.79
QED0.53
SAscore2.48
Similarity0.49
CC(=O)Oc1cccc(CN2CCC(C(=O)O)CC2)c1
C15H19NO4
MolWeight277.32
TPSA66.84
logP1.91
QED0.67
SAscore1.84
Similarity0.47
CC(=O)Oc1cccc(CC(=O)N2CC[C@H](O)C2)c1
C14H17NO4
MolWeight263.29
TPSA66.84
logP0.75
QED0.65
SAscore2.44
Similarity0.47
CC(=O)Oc1ccccc1Cc1cc(C(=O)O)co1
C14H12O5
MolWeight260.24
TPSA76.74
logP2.49
QED0.68
SAscore2.26
Similarity0.44
COC(=O)c1cccc(-c2cc(C(=O)O)ccn2)c1
C14H11NO4
MolWeight257.25
TPSA76.49
logP2.23
QED0.85
SAscore1.8
Similarity0.42
CC(=O)Oc1cccc(C(=O)O)c1OC1CCC1
C13H14O5
MolWeight250.25
TPSA72.83
logP2.24
QED0.66
SAscore2.13
Similarity0.4
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)180.16
???
Molecular Refractivity (MR)44.71
???
Volume158
???
Density1.14
???
pKa7.203
???
Check Acidacid
???
nHA3
???
nHD1
???
nRot2
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig8
???
Flexibility0.25
???
Stereo Centers0
???
TPSA63.6
???
logS-2.184
???
logP1.31
???
Medicinal Chemistry
QED0.55
???
SAscore1.587
???
SCscore1.599
???
Fsp30.111
???
NPscore-0.051
???
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 Permeability1.257
???
MDCK Permeability-2.0e-05
???
Pgp-inhibitor---
???
Pgp-substrate--
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB50.205%
???
VD0.339
???
BBB Penetration--
???
Fu37.620%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor---
???
CYP2C9 substrate+
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.088
???
T1/20.271
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI--
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.343
???
IGC50-0.564
???
LC50FM3.613
???
LC50DM8.814
???
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 Rule2 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---
???