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C=CCOc1ccc(CC(=O)O)cc1Cl
C=CCOc1ccc(CC(=O)O)cc1Cl
Optimized 10
C=CCOc1ccc(CC(=O)O)cc1-c1ccc(Cl)s1
C15H13ClO3S
MolWeight308.03
TPSA46.53
logP4.31
QED0.81
SAscore2.3
Similarity0.62
C=CCOc1ccc(C(CC(=O)O)C(=O)O)cc1Cl
C13H13ClO5
MolWeight284.05
TPSA83.83
logP1.8
QED0.75
SAscore2.69
Similarity0.59
C=CCOc1ccc(CC(=O)O)cc1N=C(O)C1CC1=O
C15H15NO5
MolWeight289.1
TPSA96.19
logP2.1
QED0.45
SAscore3.36
Similarity0.56
C=CCOc1ccc(CC(=O)O)cc1C=CC1NC=CC=C1Cl
C18H18ClNO3
MolWeight331.1
TPSA58.56
logP3.24
QED0.75
SAscore3.66
Similarity0.54
C=CCOc1ccc(CC(=O)O)cc1C(=O)N1CCOC[C@H]1Cl
C16H18ClNO5
MolWeight339.09
TPSA76.07
logP1.47
QED0.49
SAscore3.11
Similarity0.52
C=CCOc1ccc(CC(=O)O)cc1OC(=O)c1cccs1
C16H14O5S
MolWeight318.06
TPSA72.83
logP3.1
QED0.48
SAscore2.22
Similarity0.51
C=CCOc1ccc(CC(=O)O)cc1OC(=O)[C@H]1CCNC1
C16H19NO5
MolWeight305.13
TPSA84.86
logP1.4
QED0.45
SAscore2.86
Similarity0.51
C=CCOc1ccc(CC(=O)O)cc1C=CCOc1ccc(CC(=O)O)cc1Cl
C22H21ClO6
MolWeight416.1
TPSA93.06
logP3.97
QED0.53
SAscore2.49
Similarity0.51
C=CCOc1ccc(C2CC(=O)N[C@@H]2CCC(=O)O)cc1Cl
C16H18ClNO4
MolWeight323.09
TPSA75.63
logP2.22
QED0.76
SAscore3.36
Similarity0.5
C=CCOc1ccc(C(CC(=O)O)Cc2cccs2)cc1Cl
C17H17ClO3S
MolWeight336.06
TPSA46.53
logP4.43
QED0.71
SAscore2.84
Similarity0.49
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ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)226.66
???
Molecular Refractivity (MR)58.484
???
Volume197
???
Density1.151
???
pKa5.966
???
Check Acidacid
???
nHA2
???
nHD1
???
nRot5
???
nRing1
???
MaxRing6
???
nHet4
???
fChar0
???
nRig8
???
Flexibility0.625
???
Stereo Centers0
???
TPSA46.53
???
logS-3.014
???
logP2.532
???
Medicinal Chemistry
QED0.785
???
SAscore1.952
???
SCscore2.481
???
Fsp30.182
???
NPscore-0.591
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.469
???
MDCK Permeability4.9e-06
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB93.680%
???
VD0.578
???
BBB Penetration--
???
Fu3.465%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor--
???
CYP2C9 substrate+++
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL1.444
???
T1/20.85
???
Toxicity
hERG Blockers---
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD---
???
Skin Sensitization-
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation+
???
Environmental Toxicity
Bioconcentration Factors0.54
???
IGC500.536
???
LC50FM4.355
???
LC50DM9.62
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???