Canonical Smiles : C1=CC2=C(C=C1O)OC3C(C2OC4=CC(=CC(=C34)O)O)O
Inchi Key : WOXYXFWUFXHROX-UHFFFAOYSA-N
IUPAC : 8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-3,5,13,17-tetrol
Pubchem ID : 12305318
Smiles : Oc1ccc2c(c1)OC1c3c(O)cc(O)cc3OC2C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.06
Volume : 270.693
Density : 1.064
nHA : 6
nHD : 4
nRot : 0
nRing : 4
Max Ring : 16
nHet: 6
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 3
TPSA : 99.38
logS : -3.713
logP: 1.209
logD7.4 : 1.906
ABSORPTION
Caco-2 Permeability : -5.955
MDCK Permeability : 0.00000454932
Pgp-inhibitor : 0.004
Pgp-substrate : 0.001
HIA : 0.026
F20% : 0.048
F30% : 0.978
DISTRIBUTION
PPB : 0.942382
VD : 0.974
BBB Penetration : 0.028
Fu : 0.06307
METABOLISM
CYP 1A2 inhibitor : 0.128
CYP 1A2 substrate : 0.313
CYP 2C19 inhibitor : 0.1
CYP 2C19 substrate : 0.131
CYP 2C9 inhibitor : 0.417
CYP 2C9 substrate : 0.967
CYP 2D6 inhibitor : 0.41
CYP 2D6 substrate : 0.649
CYP 3A4 inhibitor : 0.465
CYP 3A4 substrate : 0.298
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MEDICINAL CHEMISTRY
QED : 0.589
SAscore : 4.534
Fsp : 0.2
MCE-18 : 73.333
NPscore : 1.952
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.039
H-HT : 0.064
DILI : 0.451
AMES Toxicity : 0.623
Rat Oral Acute Toxicity : 0.373
FDAMDD : 0.242
Skin Sensitization : 0.686
Carcinogencity : 0.472
Eye Corrosion : 0.003
Eye Irritation : 0.693
Respiratory Toxicity : 0.229
Bioconcentration Factor : 0.994
IGC50 : 4.595
LC50FM : 5.94
LC50DM : 6.21
NR-AR : 0.005
NR-AR-LBD: 0.307
NR-AhR : 0.929
NR-Aromatase : 0.856
NR-ER : 0.399
NR-ER-LBD : 0.855
NR-PPAR-gamma : 0.479
SR-ARE : 0.786
SR-ATAD5 : 0.101
SR-HSE : 0.884
SR-MMP : 0.925
SR-p53 : 0.832
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.671
t1/2 : 0.553
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