Canonical Smiles : COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O
Inchi Key : HGXBRUKMWQGOIE-AFHBHXEDSA-N
IUPAC : 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Pubchem ID : 73399
Smiles : COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.14
Volume : 357.173
Density : 1.003
nHA : 6
nHD : 2
nRot : 4
nRing : 4
Max Ring : 8
nHet: 6
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 4
TPSA : 77.38
logS : -4.05
logP: 2.192
logD7.4 : 2.837
ABSORPTION
Caco-2 Permeability : -4.794
MDCK Permeability : 0.0000223092
Pgp-inhibitor : 0.005
Pgp-substrate : 0.047
HIA : 0.008
F20% : 0.01
F30% : 0.066
DISTRIBUTION
PPB : 0.947699
VD : 1.052
BBB Penetration : 0.101
Fu : 0.0454849
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.92
CYP 2C19 inhibitor : 0.142
CYP 2C19 substrate : 0.732
CYP 2C9 inhibitor : 0.427
CYP 2C9 substrate : 0.818
CYP 2D6 inhibitor : 0.359
CYP 2D6 substrate : 0.898
CYP 3A4 inhibitor : 0.445
CYP 3A4 substrate : 0.513
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MEDICINAL CHEMISTRY
QED : 0.874
SAscore : 3.679
Fsp : 0.4
MCE-18 : 75.429
NPscore : 0.997
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 : 0.085
H-HT : 0.164
DILI : 0.146
AMES Toxicity : 0.296
Rat Oral Acute Toxicity : 0.297
FDAMDD : 0.491
Skin Sensitization : 0.682
Carcinogencity : 0.36
Eye Corrosion : 0.003
Eye Irritation : 0.735
Respiratory Toxicity : 0.403
Bioconcentration Factor : 2.189
IGC50 : 5.023
LC50FM : 5.803
LC50DM : 6.636
NR-AR : 0.436
NR-AR-LBD: 0.189
NR-AhR : 0.474
NR-Aromatase : 0.879
NR-ER : 0.321
NR-ER-LBD : 0.821
NR-PPAR-gamma : 0.489
SR-ARE : 0.76
SR-ATAD5 : 0.582
SR-HSE : 0.712
SR-MMP : 0.951
SR-p53 : 0.866
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 : 7.898
t1/2 : 0.435
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