Canonical Smiles : C1C2C(OCC2(C(O1)C3=CC4=C(C=C3)OCO4)O)C5=CC6=C(C=C5)OCO6
Inchi Key : CAQZFLPWHBKTTR-WNISUXOKSA-N
IUPAC : (3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
Pubchem ID : 3084131
Smiles : OC12COC(c3ccc4c(c3)OCO4)C1COC2c1ccc2c(c1)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 370.11
Volume : 348.85
Density : 1.061
nHA : 7
nHD : 1
nRot : 2
nRing : 6
Max Ring : 9
nHet: 7
fChar : 0
nRig : 29
Flexibility : 0.069
Stereo Centers : 4
TPSA : 75.61
logS : -4.85
logP: 2.595
logD7.4 : 2.811
ABSORPTION
Caco-2 Permeability : -5.111
MDCK Permeability : 0.0000536675
Pgp-inhibitor : 0.983
Pgp-substrate : 0.001
HIA : 0.001
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.965877
VD : 1.092
BBB Penetration : 0.178
Fu : 0.0345014
METABOLISM
CYP 1A2 inhibitor : 0.776
CYP 1A2 substrate : 0.481
CYP 2C19 inhibitor : 0.867
CYP 2C19 substrate : 0.487
CYP 2C9 inhibitor : 0.595
CYP 2C9 substrate : 0.789
CYP 2D6 inhibitor : 0.969
CYP 2D6 substrate : 0.895
CYP 3A4 inhibitor : 0.957
CYP 3A4 substrate : 0.454
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MEDICINAL CHEMISTRY
QED : 0.87
SAscore : 3.966
Fsp : 0.4
MCE-18 : 107.143
NPscore : 1.482
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 : 0.048
H-HT : 0.216
DILI : 0.2
AMES Toxicity : 0.933
Rat Oral Acute Toxicity : 0.189
FDAMDD : 0.344
Skin Sensitization : 0.797
Carcinogencity : 0.943
Eye Corrosion : 0.003
Eye Irritation : 0.038
Respiratory Toxicity : 0.235
Bioconcentration Factor : 2.661
IGC50 : 4.619
LC50FM : 6.095
LC50DM : 6.08
NR-AR : 0.121
NR-AR-LBD: 0.324
NR-AhR : 0.925
NR-Aromatase : 0.35
NR-ER : 0.665
NR-ER-LBD : 0.418
NR-PPAR-gamma : 0.002
SR-ARE : 0.58
SR-ATAD5 : 0.715
SR-HSE : 0.372
SR-MMP : 0.685
SR-p53 : 0.945
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.604
t1/2 : 0.071
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