Canonical Smiles : Cc1(C=Cc2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=Cc=C(C=C4)O)C
Inchi Key : Yxoatfktedzpfl-Uhfffaoysa-N
IUPAC : 5-Hydroxy-8-(4-Hydroxyphenyl)-2,2-Dimethylpyrano[3,2-G]Chromen-6-One
Pubchem ID : 10449654
Smiles : CC1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 336.1
Volume : 340.473
Density : 0.987
nHA : 5
nHD : 2
nRot : 1
nRing : 4
Max Ring : 14
nHet: 5
fChar : 0
nRig : 23
Flexibility : 0.043
Stereo Centers : 0
TPSA : 79.9
logS : -3.402
logP: 4.877
logD7.4 : 3.156
ABSORPTION
Caco-2 Permeability : -4.703
MDCK Permeability : 0.0000151151
Pgp-inhibitor : 0.775
Pgp-substrate : 0.004
HIA : 0.013
F20% : 0.006
F30% : 0.609
DISTRIBUTION
PPB : 0.997252
VD : 0.425
BBB Penetration : 0.01
Fu : 0.0193573
METABOLISM
CYP 1A2 inhibitor : 0.954
CYP 1A2 substrate : 0.342
CYP 2C19 inhibitor : 0.903
CYP 2C19 substrate : 0.066
CYP 2C9 inhibitor : 0.874
CYP 2C9 substrate : 0.931
CYP 2D6 inhibitor : 0.883
CYP 2D6 substrate : 0.633
CYP 3A4 inhibitor : 0.703
CYP 3A4 substrate : 0.16
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MEDICINAL CHEMISTRY
QED : 0.7
SAscore : 2.794
Fsp : 0.15
MCE-18 : 50.087
NPscore : 2.259
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.05
H-HT : 0.372
DILI : 0.941
AMES Toxicity : 0.195
Rat Oral Acute Toxicity : 0.193
FDAMDD : 0.848
Skin Sensitization : 0.847
Carcinogencity : 0.79
Eye Corrosion : 0.003
Eye Irritation : 0.516
Respiratory Toxicity : 0.726
Bioconcentration Factor : 1.18
IGC50 : 4.598
LC50FM : 5.533
LC50DM : 6.07
NR-AR : 0.005
NR-AR-LBD: 0.693
NR-AhR : 0.967
NR-Aromatase : 0.921
NR-ER : 0.938
NR-ER-LBD : 0.94
NR-PPAR-gamma : 0.984
SR-ARE : 0.939
SR-ATAD5 : 0.791
SR-HSE : 0.88
SR-MMP : 0.963
SR-p53 : 0.978
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.393
t1/2 : 0.365
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