Canonical Smiles : COC1=C(C=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)O
Inchi Key : FKAOWOSRYSMEBS-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-8-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Pubchem ID : 11491431
Smiles : COc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 286.08
Volume : 285.119
Density : 1.003
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 1
TPSA : 75.99
logS : -3.754
logP: 3.017
logD7.4 : 2.861
ABSORPTION
Caco-2 Permeability : -4.869
MDCK Permeability : 0.0000157818
Pgp-inhibitor : 0.503
Pgp-substrate : 0
HIA : 0.006
F20% : 0.002
F30% : 0.025
DISTRIBUTION
PPB : 0.963301
VD : 0.453
BBB Penetration : 0.063
Fu : 0.034281
METABOLISM
CYP 1A2 inhibitor : 0.855
CYP 1A2 substrate : 0.687
CYP 2C19 inhibitor : 0.806
CYP 2C19 substrate : 0.274
CYP 2C9 inhibitor : 0.848
CYP 2C9 substrate : 0.899
CYP 2D6 inhibitor : 0.791
CYP 2D6 substrate : 0.409
CYP 3A4 inhibitor : 0.671
CYP 3A4 substrate : 0.235
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MEDICINAL CHEMISTRY
QED : 0.887
SAscore : 2.866
Fsp : 0.188
MCE-18 : 54.579
NPscore : 1.755
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.077
H-HT : 0.087
DILI : 0.915
AMES Toxicity : 0.128
Rat Oral Acute Toxicity : 0.813
FDAMDD : 0.273
Skin Sensitization : 0.9
Carcinogencity : 0.402
Eye Corrosion : 0.004
Eye Irritation : 0.927
Respiratory Toxicity : 0.572
Bioconcentration Factor : 1.093
IGC50 : 4.378
LC50FM : 6.209
LC50DM : 6.686
NR-AR : 0.006
NR-AR-LBD: 0.246
NR-AhR : 0.909
NR-Aromatase : 0.056
NR-ER : 0.321
NR-ER-LBD : 0.241
NR-PPAR-gamma : 0.934
SR-ARE : 0.661
SR-ATAD5 : 0.542
SR-HSE : 0.781
SR-MMP : 0.878
SR-p53 : 0.733
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 12
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.402
t1/2 : 0.474
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