Canonical Smiles : CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=CC=C(C=C4)OC)C
Inchi Key : QJSPPBAASCPSJB-UHFFFAOYSA-N
IUPAC : 5-hydroxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Pubchem ID : 15596285
Smiles : COc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 350.12
Volume : 357.769
Density : 0.979
nHA : 5
nHD : 1
nRot : 2
nRing : 4
Max Ring : 14
nHet: 5
fChar : 0
nRig : 23
Flexibility : 0.087
Stereo Centers : 0
TPSA : 68.9
logS : -3.331
logP: 4.848
logD7.4 : 3.356
ABSORPTION
Caco-2 Permeability : -4.681
MDCK Permeability : 0.0000200174
Pgp-inhibitor : 0.992
Pgp-substrate : 0
HIA : 0.012
F20% : 0.004
F30% : 0.02
DISTRIBUTION
PPB : 0.991962
VD : 0.45
BBB Penetration : 0.017
Fu : 0.0239496
METABOLISM
CYP 1A2 inhibitor : 0.893
CYP 1A2 substrate : 0.787
CYP 2C19 inhibitor : 0.931
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.91
CYP 2C9 substrate : 0.932
CYP 2D6 inhibitor : 0.819
CYP 2D6 substrate : 0.882
CYP 3A4 inhibitor : 0.663
CYP 3A4 substrate : 0.202
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MEDICINAL CHEMISTRY
QED : 0.744
SAscore : 2.729
Fsp : 0.19
MCE-18 : 49.92
NPscore : 1.987
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.1
H-HT : 0.843
DILI : 0.828
AMES Toxicity : 0.083
Rat Oral Acute Toxicity : 0.874
FDAMDD : 0.556
Skin Sensitization : 0.558
Carcinogencity : 0.815
Eye Corrosion : 0.003
Eye Irritation : 0.108
Respiratory Toxicity : 0.801
Bioconcentration Factor : 1.923
IGC50 : 4.554
LC50FM : 5.918
LC50DM : 6.632
NR-AR : 0.017
NR-AR-LBD: 0.617
NR-AhR : 0.944
NR-Aromatase : 0.79
NR-ER : 0.85
NR-ER-LBD : 0.806
NR-PPAR-gamma : 0.98
SR-ARE : 0.913
SR-ATAD5 : 0.832
SR-HSE : 0.73
SR-MMP : 0.909
SR-p53 : 0.973
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 : 1.723
t1/2 : 0.167
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