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Details of : 2-Coumarinate
Canonical Smiles : C1=Cc=C(C(=C1)C=Cc(=O)O)O
Inchi Key : Pmowtihvnwzyfi-Waywqwqtsa-N
IUPAC : (Z)-3-(2-Hydroxyphenyl)Prop-2-Enoic Acid
Pubchem ID : 5280841
Smiles : O=C(O)C=Cc1ccccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 164.05
Volume : 168.852
Density : 0.972
nHA : 3
nHD : 2
nRot : 2
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.25
Stereo Centers : 0
TPSA : 57.53
logS : -1.564
logP: 2.182
logD7.4 : 1.877
ABSORPTION
Caco-2 Permeability : -4.903
MDCK Permeability : 0.0000163045
Pgp-inhibitor : 0
Pgp-substrate : 0.008
HIA : 0.011
F20% : 0.006
F30% : 0.169
DISTRIBUTION
PPB : 0.903647
VD : 0.276
BBB Penetration : 0.423
Fu : 0.0622895
METABOLISM
CYP 1A2 inhibitor : 0.081
CYP 1A2 substrate : 0.091
CYP 2C19 inhibitor : 0.033
CYP 2C19 substrate : 0.056
CYP 2C9 inhibitor : 0.245
CYP 2C9 substrate : 0.623
CYP 2D6 inhibitor : 0.025
CYP 2D6 substrate : 0.174
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.096
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MEDICINAL CHEMISTRY
QED : 0.651
SAscore : 1.909
Fsp : 0
MCE-18 : 6
NPscore : 0.579
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.563
DILI : 0.186
AMES Toxicity : 0.087
Rat Oral Acute Toxicity : 0.867
FDAMDD : 0.023
Skin Sensitization : 0.915
Carcinogencity : 0.098
Eye Corrosion : 0.913
Eye Irritation : 0.99
Respiratory Toxicity : 0.675
Bioconcentration Factor : 0.453
IGC50 : 3.158
LC50FM : 3.697
LC50DM : 3.91
NR-AR : 0.818
NR-AR-LBD: 0.481
NR-AhR : 0.681
NR-Aromatase : 0.024
NR-ER : 0.225
NR-ER-LBD : 0.055
NR-PPAR-gamma : 0.578
SR-ARE : 0.743
SR-ATAD5 : 0.118
SR-HSE : 0.392
SR-MMP : 0.214
SR-p53 : 0.093
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.228
t1/2 : 0.909
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