Canonical Smiles : CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC=C(C=C4)O)C
Inchi Key : GGGQCONNJCHXIR-UHFFFAOYSA-N
IUPAC : 7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Pubchem ID : 10381321
Smiles : CC1(C)C=Cc2cc3c(=O)c(-c4ccc(O)cc4)coc3cc2O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 320.1
Volume : 331.683
Density : 0.965
nHA : 4
nHD : 1
nRot : 1
nRing : 4
Max Ring : 14
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.043
Stereo Centers : 0
TPSA : 59.67
logS : -3.365
logP: 4.453
logD7.4 : 3.553
ABSORPTION
Caco-2 Permeability : -4.768
MDCK Permeability : 0.000018556
Pgp-inhibitor : 0.302
Pgp-substrate : 0.067
HIA : 0.005
F20% : 0.004
F30% : 0.021
DISTRIBUTION
PPB : 0.995196
VD : 0.519
BBB Penetration : 0.031
Fu : 0.0111985
METABOLISM
CYP 1A2 inhibitor : 0.953
CYP 1A2 substrate : 0.18
CYP 2C19 inhibitor : 0.946
CYP 2C19 substrate : 0.065
CYP 2C9 inhibitor : 0.823
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.941
CYP 2D6 substrate : 0.839
CYP 3A4 inhibitor : 0.827
CYP 3A4 substrate : 0.246
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MEDICINAL CHEMISTRY
QED : 0.724
SAscore : 2.693
Fsp : 0.15
MCE-18 : 48
NPscore : 1.83
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 : 0.276
H-HT : 0.595
DILI : 0.6
AMES Toxicity : 0.022
Rat Oral Acute Toxicity : 0.313
FDAMDD : 0.786
Skin Sensitization : 0.44
Carcinogencity : 0.818
Eye Corrosion : 0.003
Eye Irritation : 0.511
Respiratory Toxicity : 0.797
Bioconcentration Factor : 2.41
IGC50 : 4.901
LC50FM : 5.789
LC50DM : 6.262
NR-AR : 0.645
NR-AR-LBD: 0.675
NR-AhR : 0.972
NR-Aromatase : 0.843
NR-ER : 0.98
NR-ER-LBD : 0.991
NR-PPAR-gamma : 0.563
SR-ARE : 0.942
SR-ATAD5 : 0.977
SR-HSE : 0.795
SR-MMP : 0.974
SR-p53 : 0.93
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.402
t1/2 : 0.297
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