Canonical Smiles : Coc1=Cc(=C2C(=C1)Occ(C2=O)C3=C(C=C(C=C3)O)Oc)O
Inchi Key : Ryywwfxwfmykjm-Uhfffaoysa-N
IUPAC : 5-Hydroxy-3-(4-Hydroxy-2-Methoxyphenyl)-7-Methoxy-2,3-Dihydrochromen-4-One
Pubchem ID : 442670
Smiles : COc1cc(O)c2c(c1)OCC(c1ccc(O)cc1OC)C2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 316.09
Volume : 311.205
Density : 1.016
nHA : 6
nHD : 2
nRot : 3
nRing : 3
Max Ring : 10
nHet: 6
fChar : 0
nRig : 18
Flexibility : 0.167
Stereo Centers : 1
TPSA : 85.22
logS : -3.964
logP: 3.012
logD7.4 : 2.78
ABSORPTION
Caco-2 Permeability : -4.812
MDCK Permeability : 0.000018528
Pgp-inhibitor : 0.007
Pgp-substrate : 0.05
HIA : 0.009
F20% : 0.01
F30% : 0.047
DISTRIBUTION
PPB : 0.985763
VD : 0.571
BBB Penetration : 0.038
Fu : 0.0237636
METABOLISM
CYP 1A2 inhibitor : 0.962
CYP 1A2 substrate : 0.942
CYP 2C19 inhibitor : 0.797
CYP 2C19 substrate : 0.489
CYP 2C9 inhibitor : 0.743
CYP 2C9 substrate : 0.951
CYP 2D6 inhibitor : 0.753
CYP 2D6 substrate : 0.92
CYP 3A4 inhibitor : 0.888
CYP 3A4 substrate : 0.495
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MEDICINAL CHEMISTRY
QED : 0.905
SAscore : 2.945
Fsp : 0.235
MCE-18 : 57.429
NPscore : 1.568
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.07
H-HT : 0.164
DILI : 0.663
AMES Toxicity : 0.204
Rat Oral Acute Toxicity : 0.408
FDAMDD : 0.717
Skin Sensitization : 0.593
Carcinogencity : 0.162
Eye Corrosion : 0.003
Eye Irritation : 0.408
Respiratory Toxicity : 0.384
Bioconcentration Factor : 1.201
IGC50 : 5.059
LC50FM : 6.463
LC50DM : 6.855
NR-AR : 0.022
NR-AR-LBD: 0.19
NR-AhR : 0.964
NR-Aromatase : 0.1
NR-ER : 0.706
NR-ER-LBD : 0.815
NR-PPAR-gamma : 0.735
SR-ARE : 0.724
SR-ATAD5 : 0.776
SR-HSE : 0.59
SR-MMP : 0.925
SR-p53 : 0.782
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 : 11.115
t1/2 : 0.392
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