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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)Oc2cc(F)ccn2)c1
C14H10FNO4
MolWeight275.23
TPSA65.49
logP2.37
QED0.64
SAscore2.19
Similarity0.49
CC(=O)Oc1cc(C(=O)O)ccc1Oc1ccccc1
C15H12O5
MolWeight272.26
TPSA72.83
logP3.1
QED0.68
SAscore1.7
Similarity0.49
CC(=O)Oc1cccc(C(=O)NC[C@@H]2C=CC=CO2)c1
C15H15NO4
MolWeight273.29
TPSA64.63
logP1.81
QED0.67
SAscore3.07
Similarity0.48
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)Oc1cccc(OC(=O)c2ccccc2C(=O)O)c1
C16H12O6
MolWeight300.27
TPSA89.9
logP2.53
QED0.69
SAscore1.84
Similarity0.45
CC(=O)Oc1cccc(N[C@H](OC(C)=O)C2CC2)c1
C14H17NO4
MolWeight263.29
TPSA64.63
logP2.32
QED0.5
SAscore3.01
Similarity0.45
CC(=O)Oc1cc(C(=O)O)ccc1OC(=O)C1CC1
C13H12O6
MolWeight264.23
TPSA89.9
logP1.62
QED0.66
SAscore1.98
Similarity0.43
CC(=O)Oc1cccc(C(=O)O)c1COc1ccccc1
C16H14O5
MolWeight286.28
TPSA72.83
logP2.89
QED0.68
SAscore1.86
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---
???