Canonical Smiles : Ccc1=Coc2=Cc(=Cc(=C2C1=O)O)O
Inchi Key : Sczkcxugdwjjgv-Uhfffaoysa-N
IUPAC : 3-Ethyl-5,7-Dihydroxychromen-4-One
Pubchem ID : 5281344
Smiles : CCc1coc2cc(O)cc(O)c2c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.06
Volume : 203.678
Density : 1.012
nHA : 4
nHD : 2
nRot : 1
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.083
Stereo Centers : 0
TPSA : 70.67
logS : -2.771
logP: 2.414
logD7.4 : 2.059
ABSORPTION
Caco-2 Permeability : -4.657
MDCK Permeability : 0.0000124445
Pgp-inhibitor : 0.001
Pgp-substrate : 0.977
HIA : 0.008
F20% : 0.413
F30% : 0.548
DISTRIBUTION
PPB : 0.942249
VD : 0.571
BBB Penetration : 0.051
Fu : 0.0934544
METABOLISM
CYP 1A2 inhibitor : 0.976
CYP 1A2 substrate : 0.775
CYP 2C19 inhibitor : 0.254
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.567
CYP 2C9 substrate : 0.878
CYP 2D6 inhibitor : 0.774
CYP 2D6 substrate : 0.555
CYP 3A4 inhibitor : 0.447
CYP 3A4 substrate : 0.116
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MEDICINAL CHEMISTRY
QED : 0.745
SAscore : 2.57
Fsp : 0.182
MCE-18 : 12
NPscore : 1.528
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.033
H-HT : 0.12
DILI : 0.328
AMES Toxicity : 0.236
Rat Oral Acute Toxicity : 0.433
FDAMDD : 0.32
Skin Sensitization : 0.873
Carcinogencity : 0.551
Eye Corrosion : 0.347
Eye Irritation : 0.968
Respiratory Toxicity : 0.209
Bioconcentration Factor : 0.835
IGC50 : 3.813
LC50FM : 4.282
LC50DM : 5.133
NR-AR : 0.025
NR-AR-LBD: 0.015
NR-AhR : 0.934
NR-Aromatase : 0.144
NR-ER : 0.826
NR-ER-LBD : 0.909
NR-PPAR-gamma : 0.76
SR-ARE : 0.842
SR-ATAD5 : 0.399
SR-HSE : 0.587
SR-MMP : 0.869
SR-p53 : 0.817
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.033
t1/2 : 0.884
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