Canonical Smiles : COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O
Inchi Key : LKOJGSWUMISDOF-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one
Pubchem ID : 5320315
Smiles : COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=CC=C3)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 284.07
Volume : 282.482
Density : 1.006
nHA : 5
nHD : 2
nRot : 2
nRing : 3
Max Ring : 10
nHet: 5
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 79.9
logS : -3.608
logP: 3.439
logD7.4 : 2.677
ABSORPTION
Caco-2 Permeability : -4.88
MDCK Permeability : 0.0000156037
Pgp-inhibitor : 0.974
Pgp-substrate : 0.488
HIA : 0.01
F20% : 0.038
F30% : 0.969
DISTRIBUTION
PPB : 0.970636
VD : 0.49
BBB Penetration : 0.017
Fu : 0.0600544
METABOLISM
CYP 1A2 inhibitor : 0.975
CYP 1A2 substrate : 0.853
CYP 2C19 inhibitor : 0.634
CYP 2C19 substrate : 0.069
CYP 2C9 inhibitor : 0.8
CYP 2C9 substrate : 0.843
CYP 2D6 inhibitor : 0.61
CYP 2D6 substrate : 0.368
CYP 3A4 inhibitor : 0.484
CYP 3A4 substrate : 0.153
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MEDICINAL CHEMISTRY
QED : 0.756
SAscore : 2.246
Fsp : 0.062
MCE-18 : 17
NPscore : 1.315
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.067
H-HT : 0.058
DILI : 0.921
AMES Toxicity : 0.522
Rat Oral Acute Toxicity : 0.125
FDAMDD : 0.129
Skin Sensitization : 0.899
Carcinogencity : 0.248
Eye Corrosion : 0.005
Eye Irritation : 0.918
Respiratory Toxicity : 0.447
Bioconcentration Factor : 1.261
IGC50 : 3.945
LC50FM : 4.686
LC50DM : 6.061
NR-AR : 0.012
NR-AR-LBD: 0.101
NR-AhR : 0.966
NR-Aromatase : 0.841
NR-ER : 0.689
NR-ER-LBD : 0.78
NR-PPAR-gamma : 0.969
SR-ARE : 0.902
SR-ATAD5 : 0.858
SR-HSE : 0.804
SR-MMP : 0.906
SR-p53 : 0.942
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.6
t1/2 : 0.689
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