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O=C(O)c1ccccc1
O=C(O)c1ccccc1
Optimized 10
O=C(O)CCCC(=O)c1ccccc1
C11H12O3
MolWeight192.21
TPSA54.37
logP2.12
QED0.73
SAscore1.49
Similarity0.52
O=C(O)c1ccc(C(=O)c2ccccc2)cc1
C14H10O3
MolWeight226.23
TPSA54.37
logP2.62
QED0.82
SAscore1.35
Similarity0.52
O=C(O)c1ccc(COc2ccccc2)cc1
C14H12O3
MolWeight228.25
TPSA46.53
logP2.96
QED0.88
SAscore1.31
Similarity0.45
O=C(Oc1ccccc1C(=O)O)c1ccccc1
C14H10O4
MolWeight242.23
TPSA63.6
logP2.6
QED0.66
SAscore1.48
Similarity0.43
O=C(O)c1ccccc1-c1cccs1
C11H8O2S
MolWeight204.25
TPSA37.3
logP3.11
QED0.82
SAscore1.7
Similarity0.41
O=C(O)c1ccc(CC2(O)c3ccccc32)cc1
C15H12O3
MolWeight240.26
TPSA57.53
logP2.18
QED0.86
SAscore2.17
Similarity0.38
O=C(O)c1ccccccccc1OC1C=C1
C14H12O3
MolWeight228.25
TPSA46.53
logP2.83
QED0.81
SAscore2.48
Similarity0.38
O=C(O)c1ccccc1OC(O)C1=CS1
C10H8O4S
MolWeight224.24
TPSA66.76
logP1.67
QED0.76
SAscore3.08
Similarity0.38
O=C(O)c1ccccc1C1c2ccccc21
C14H10O2
MolWeight210.23
TPSA37.3
logP2.88
QED0.71
SAscore1.84
Similarity0.37
O=C(O)CN1CC=CN=C1c1ccccc1
C12H12N2O2
MolWeight216.24
TPSA52.9
logP1.35
QED0.83
SAscore2.56
Similarity0.37
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)122.12
???
Molecular Refractivity (MR)33.401
???
Volume112
???
Density1.09
???
pKa6.696
???
Check Acidacid
???
nHA1
???
nHD1
???
nRot1
???
nRing1
???
MaxRing6
???
nHet2
???
fChar0
???
nRig7
???
Flexibility0.143
???
Stereo Centers0
???
TPSA37.3
???
logS-1.688
???
logP1.385
???
Medicinal Chemistry
QED0.611
???
SAscore1.055
???
SCscore1.643
???
Fsp30.0
???
NPscore-0.146
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.518
???
MDCK Permeability-2.9e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB60.166%
???
VD0.408
???
BBB Penetration+
???
Fu3.318%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate---
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate--
???
Excretion
CL1.647
???
T1/20.06
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI---
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion+
???
Eye Irritation+++
???
Environmental Toxicity
Bioconcentration Factors0.574
???
IGC50-0.858
???
LC50FM3.017
???
LC50DM8.065
???
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 Rule0 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---
???