Canonical Smiles : Coc1=C(C=Cc(=C1)C2C3Coc(C3Co2)C4=Cc5=C(C=C4)Oco5)O
Inchi Key : Vbircrcphnujas-Afhbhxedsa-N
IUPAC : 4-[(3S,3Ar,6S,6Ar)-3-(1,3-Benzodioxol-5-Yl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-2-Methoxyphenol
Pubchem ID : 10247670
Smiles : COc1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 356.13
Volume : 348.616
Density : 1.022
nHA : 6
nHD : 1
nRot : 3
nRing : 5
Max Ring : 9
nHet: 6
fChar : 0
nRig : 25
Flexibility : 0.12
Stereo Centers : 4
TPSA : 66.38
logS : -4.553
logP: 2.586
logD7.4 : 3.007
ABSORPTION
Caco-2 Permeability : -4.891
MDCK Permeability : 0.0000468348
Pgp-inhibitor : 0.111
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.003
F30% : 0.006
DISTRIBUTION
PPB : 0.965836
VD : 1.224
BBB Penetration : 0.151
Fu : 0.0319609
METABOLISM
CYP 1A2 inhibitor : 0.184
CYP 1A2 substrate : 0.811
CYP 2C19 inhibitor : 0.814
CYP 2C19 substrate : 0.629
CYP 2C9 inhibitor : 0.611
CYP 2C9 substrate : 0.857
CYP 2D6 inhibitor : 0.873
CYP 2D6 substrate : 0.906
CYP 3A4 inhibitor : 0.916
CYP 3A4 substrate : 0.561
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MEDICINAL CHEMISTRY
QED : 0.911
SAscore : 3.728
Fsp : 0.4
MCE-18 : 87.5
NPscore : 1.071
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.122
H-HT : 0.174
DILI : 0.231
AMES Toxicity : 0.553
Rat Oral Acute Toxicity : 0.201
FDAMDD : 0.508
Skin Sensitization : 0.533
Carcinogencity : 0.865
Eye Corrosion : 0.003
Eye Irritation : 0.345
Respiratory Toxicity : 0.327
Bioconcentration Factor : 2.807
IGC50 : 4.942
LC50FM : 5.9
LC50DM : 6.646
NR-AR : 0.16
NR-AR-LBD: 0.273
NR-AhR : 0.901
NR-Aromatase : 0.796
NR-ER : 0.358
NR-ER-LBD : 0.75
NR-PPAR-gamma : 0.005
SR-ARE : 0.697
SR-ATAD5 : 0.693
SR-HSE : 0.533
SR-MMP : 0.815
SR-p53 : 0.901
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.592
t1/2 : 0.113
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