Canonical Smiles : Coc1=Cc(=Cc(=C1O)Oc)C2C3Coc(C3Co2)C4=Cc(=C(C=C4)O)Oc
Inchi Key : Vjobngriblnukn-Bmhxqbndsa-N
IUPAC : 4-[(3S,3Ar,6S,6Ar)-3-(4-Hydroxy-3-Methoxyphenyl)-1,3,3A,4,6,6A-Hexahydrofuro[3,4-C]Furan-6-Yl]-2,6-Dimethoxyphenol
Pubchem ID : 181681
Smiles : COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 388.15
Volume : 383.259
Density : 1.013
nHA : 7
nHD : 2
nRot : 5
nRing : 4
Max Ring : 8
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 4
TPSA : 86.61
logS : -4.461
logP: 2.072
logD7.4 : 2.677
ABSORPTION
Caco-2 Permeability : -4.774
MDCK Permeability : 0.0000272494
Pgp-inhibitor : 0.019
Pgp-substrate : 0.12
HIA : 0.01
F20% : 0.009
F30% : 0.031
DISTRIBUTION
PPB : 0.926594
VD : 0.788
BBB Penetration : 0.056
Fu : 0.0705427
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.945
CYP 2C19 inhibitor : 0.048
CYP 2C19 substrate : 0.843
CYP 2C9 inhibitor : 0.221
CYP 2C9 substrate : 0.732
CYP 2D6 inhibitor : 0.164
CYP 2D6 substrate : 0.877
CYP 3A4 inhibitor : 0.351
CYP 3A4 substrate : 0.616
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MEDICINAL CHEMISTRY
QED : 0.813
SAscore : 3.742
Fsp : 0.429
MCE-18 : 78.2
NPscore : 1.168
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 : 0.088
H-HT : 0.177
DILI : 0.187
AMES Toxicity : 0.126
Rat Oral Acute Toxicity : 0.184
FDAMDD : 0.507
Skin Sensitization : 0.852
Carcinogencity : 0.135
Eye Corrosion : 0.003
Eye Irritation : 0.264
Respiratory Toxicity : 0.492
Bioconcentration Factor : 2.386
IGC50 : 4.904
LC50FM : 5.777
LC50DM : 6.768
NR-AR : 0.339
NR-AR-LBD: 0.169
NR-AhR : 0.662
NR-Aromatase : 0.835
NR-ER : 0.194
NR-ER-LBD : 0.586
NR-PPAR-gamma : 0.929
SR-ARE : 0.681
SR-ATAD5 : 0.759
SR-HSE : 0.787
SR-MMP : 0.918
SR-p53 : 0.936
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 : 1
EXCRETION
CL : 6.716
t1/2 : 0.515
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