Canonical Smiles : CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)OC)C)O
Inchi Key : DZTRDRPCROOSOG-AWEZNQCLSA-N
IUPAC : (2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
Pubchem ID : 160490
Smiles : COc1ccc(C2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.12
Volume : 319.711
Density : 0.983
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 : -3.943
logP: 3.85
logD7.4 : 2.675
ABSORPTION
Caco-2 Permeability : -4.793
MDCK Permeability : 0.0000137674
Pgp-inhibitor : 0.016
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.001
F30% : 0.001
DISTRIBUTION
PPB : 0.992215
VD : 0.364
BBB Penetration : 0.057
Fu : 0.0138297
METABOLISM
CYP 1A2 inhibitor : 0.317
CYP 1A2 substrate : 0.947
CYP 2C19 inhibitor : 0.873
CYP 2C19 substrate : 0.748
CYP 2C9 inhibitor : 0.901
CYP 2C9 substrate : 0.908
CYP 2D6 inhibitor : 0.526
CYP 2D6 substrate : 0.691
CYP 3A4 inhibitor : 0.481
CYP 3A4 substrate : 0.435
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MEDICINAL CHEMISTRY
QED : 0.888
SAscore : 2.902
Fsp : 0.278
MCE-18 : 60.304
NPscore : 1.6
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.037
H-HT : 0.273
DILI : 0.817
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.854
FDAMDD : 0.425
Skin Sensitization : 0.931
Carcinogencity : 0.397
Eye Corrosion : 0.003
Eye Irritation : 0.83
Respiratory Toxicity : 0.496
Bioconcentration Factor : 1.451
IGC50 : 4.859
LC50FM : 6.582
LC50DM : 6.821
NR-AR : 0.006
NR-AR-LBD: 0.08
NR-AhR : 0.928
NR-Aromatase : 0.643
NR-ER : 0.501
NR-ER-LBD : 0.36
NR-PPAR-gamma : 0.864
SR-ARE : 0.802
SR-ATAD5 : 0.692
SR-HSE : 0.685
SR-MMP : 0.94
SR-p53 : 0.91
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 6
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 9.221
t1/2 : 0.186
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