Canonical Smiles : Coc1=Cc2=C(C=C1)C(=O)C(=C(O2)C3=Cc4=C(C=C3)Oco4)Oc
Inchi Key : Ubkpbgyxbixffc-Uhfffaoysa-N
IUPAC : 2-(1,3-Benzodioxol-5-Yl)-3,7-Dimethoxychromen-4-One
Pubchem ID : 10381709
Smiles : COc1ccc2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.08
Volume : 317.308
Density : 1.028
nHA : 6
nHD : 0
nRot : 3
nRing : 4
Max Ring : 10
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.136
Stereo Centers : 0
TPSA : 67.13
logS : -5.273
logP: 3.673
logD7.4 : 3.261
ABSORPTION
Caco-2 Permeability : -4.713
MDCK Permeability : 0.0000559626
Pgp-inhibitor : 0.999
Pgp-substrate : 0
HIA : 0.002
F20% : 0.002
F30% : 0.006
DISTRIBUTION
PPB : 0.919821
VD : 0.766
BBB Penetration : 0.054
Fu : 0.0737596
METABOLISM
CYP 1A2 inhibitor : 0.973
CYP 1A2 substrate : 0.806
CYP 2C19 inhibitor : 0.962
CYP 2C19 substrate : 0.176
CYP 2C9 inhibitor : 0.836
CYP 2C9 substrate : 0.933
CYP 2D6 inhibitor : 0.923
CYP 2D6 substrate : 0.936
CYP 3A4 inhibitor : 0.957
CYP 3A4 substrate : 0.24
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MEDICINAL CHEMISTRY
QED : 0.736
SAscore : 2.195
Fsp : 0.167
MCE-18 : 44
NPscore : 0.524
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.058
H-HT : 0.248
DILI : 0.96
AMES Toxicity : 0.597
Rat Oral Acute Toxicity : 0.036
FDAMDD : 0.251
Skin Sensitization : 0.087
Carcinogencity : 0.928
Eye Corrosion : 0.003
Eye Irritation : 0.142
Respiratory Toxicity : 0.32
Bioconcentration Factor : 2.488
IGC50 : 4.519
LC50FM : 6.159
LC50DM : 6.284
NR-AR : 0.282
NR-AR-LBD: 0.18
NR-AhR : 0.941
NR-Aromatase : 0.764
NR-ER : 0.414
NR-ER-LBD : 0.257
NR-PPAR-gamma : 0.006
SR-ARE : 0.856
SR-ATAD5 : 0.911
SR-HSE : 0.037
SR-MMP : 0.574
SR-p53 : 0.885
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.455
t1/2 : 0.235
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