Canonical Smiles : C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O
Inchi Key : RSYUFYQTACJFML-UKRRQHHQSA-N
IUPAC : (2R,3R)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Pubchem ID : 443639
Smiles : Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 274.08
Volume : 270.459
Density : 1.013
nHA : 5
nHD : 4
nRot : 1
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 2
TPSA : 90.15
logS : -3.018
logP: 1.592
logD7.4 : 2.1
ABSORPTION
Caco-2 Permeability : -5.457
MDCK Permeability : 0.0000048345
Pgp-inhibitor : 0.008
Pgp-substrate : 0.001
HIA : 0.046
F20% : 0.978
F30% : 0.997
DISTRIBUTION
PPB : 0.919713
VD : 0.936
BBB Penetration : 0.033
Fu : 0.0917167
METABOLISM
CYP 1A2 inhibitor : 0.312
CYP 1A2 substrate : 0.227
CYP 2C19 inhibitor : 0.128
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.259
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0.526
CYP 2D6 substrate : 0.721
CYP 3A4 inhibitor : 0.481
CYP 3A4 substrate : 0.267
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MEDICINAL CHEMISTRY
QED : 0.637
SAscore : 3.185
Fsp : 0.2
MCE-18 : 56.667
NPscore : 2.158
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 : 0.031
H-HT : 0.065
DILI : 0.057
AMES Toxicity : 0.25
Rat Oral Acute Toxicity : 0.46
FDAMDD : 0.056
Skin Sensitization : 0.923
Carcinogencity : 0.171
Eye Corrosion : 0.003
Eye Irritation : 0.747
Respiratory Toxicity : 0.106
Bioconcentration Factor : 0.85
IGC50 : 4.412
LC50FM : 4.24
LC50DM : 5.104
NR-AR : 0.008
NR-AR-LBD: 0.086
NR-AhR : 0.866
NR-Aromatase : 0.648
NR-ER : 0.768
NR-ER-LBD : 0.91
NR-PPAR-gamma : 0.242
SR-ARE : 0.48
SR-ATAD5 : 0.033
SR-HSE : 0.808
SR-MMP : 0.874
SR-p53 : 0.58
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.78
t1/2 : 0.79
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