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Details of : 3-Hydroxycoumarin
Canonical Smiles : C1=CC=C2C(=C1)C=C(C(=O)O2)O
Inchi Key : MJKVTPMWOKAVMS-UHFFFAOYSA-N
IUPAC : 3-hydroxychromen-2-one
Pubchem ID : 13650
Smiles : C1=CC=C2C(=C1)C=C(C(=O)O2)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.03
Volume : 160.296
Density : 1.011
nHA : 3
nHD : 1
nRot : 0
nRing : 2
Max Ring : 10
nHet: 3
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 50.44
logS : -2.066
logP: 1.542
logD7.4 : 1.505
ABSORPTION
Caco-2 Permeability : -4.684
MDCK Permeability : 0.0000216294
Pgp-inhibitor : 0.003
Pgp-substrate : 0.505
HIA : 0.006
F20% : 0.534
F30% : 0.994
DISTRIBUTION
PPB : 0.89267
VD : 0.441
BBB Penetration : 0.141
Fu : 0.11762
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.388
CYP 2C19 inhibitor : 0.319
CYP 2C19 substrate : 0.083
CYP 2C9 inhibitor : 0.17
CYP 2C9 substrate : 0.866
CYP 2D6 inhibitor : 0.114
CYP 2D6 substrate : 0.647
CYP 3A4 inhibitor : 0.042
CYP 3A4 substrate : 0.166
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MEDICINAL CHEMISTRY
QED : 0.597
SAscore : 1.955
Fsp : 0
MCE-18 : 10
NPscore : 0.501
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.047
H-HT : 0.282
DILI : 0.941
AMES Toxicity : 0.035
Rat Oral Acute Toxicity : 0.276
FDAMDD : 0.063
Skin Sensitization : 0.445
Carcinogencity : 0.704
Eye Corrosion : 0.749
Eye Irritation : 0.988
Respiratory Toxicity : 0.333
Bioconcentration Factor : 0.704
IGC50 : 3.5
LC50FM : 3.834
LC50DM : 4.818
NR-AR : 0.034
NR-AR-LBD: 0.016
NR-AhR : 0.672
NR-Aromatase : 0.064
NR-ER : 0.236
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.033
SR-ARE : 0.135
SR-ATAD5 : 0.125
SR-HSE : 0.037
SR-MMP : 0.265
SR-p53 : 0.324
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.408
t1/2 : 0.799
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