Canonical Smiles : COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O
Inchi Key : IHFBPDAQLQOCBX-UHFFFAOYSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one
Pubchem ID : 5281628
Smiles : COC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 300.06
Volume : 291.273
Density : 1.03
nHA : 6
nHD : 3
nRot : 2
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 100.13
logS : -3.631
logP: 3.154
logD7.4 : 2.444
ABSORPTION
Caco-2 Permeability : -4.882
MDCK Permeability : 0.00001231
Pgp-inhibitor : 0.011
Pgp-substrate : 0.928
HIA : 0.017
F20% : 0.463
F30% : 0.985
DISTRIBUTION
PPB : 0.969623
VD : 0.52
BBB Penetration : 0.004
Fu : 0.0781472
METABOLISM
CYP 1A2 inhibitor : 0.971
CYP 1A2 substrate : 0.824
CYP 2C19 inhibitor : 0.391
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.686
CYP 2C9 substrate : 0.894
CYP 2D6 inhibitor : 0.676
CYP 2D6 substrate : 0.495
CYP 3A4 inhibitor : 0.524
CYP 3A4 substrate : 0.156
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MEDICINAL CHEMISTRY
QED : 0.672
SAscore : 2.389
Fsp : 0.062
MCE-18 : 18
NPscore : 1.485
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.099
H-HT : 0.057
DILI : 0.913
AMES Toxicity : 0.395
Rat Oral Acute Toxicity : 0.073
FDAMDD : 0.139
Skin Sensitization : 0.906
Carcinogencity : 0.225
Eye Corrosion : 0.004
Eye Irritation : 0.924
Respiratory Toxicity : 0.241
Bioconcentration Factor : 1.123
IGC50 : 4.279
LC50FM : 4.871
LC50DM : 6.143
NR-AR : 0.011
NR-AR-LBD: 0.278
NR-AhR : 0.967
NR-Aromatase : 0.881
NR-ER : 0.915
NR-ER-LBD : 0.952
NR-PPAR-gamma : 0.962
SR-ARE : 0.908
SR-ATAD5 : 0.838
SR-HSE : 0.856
SR-MMP : 0.959
SR-p53 : 0.949
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 : 4.798
t1/2 : 0.857
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