Canonical Smiles : C1C2C(C(O1)C3=CC4=C(C=C3)OCO4)C(OC2C5=CC6=C(C=C5)OCO6)O
Inchi Key : AWLJZFUREZNLGG-RXABKWRFSA-N
IUPAC : (3R,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
Pubchem ID : 53321864
Smiles : OC1OC(c2ccc3c(c2)OCO3)C2COC(c3ccc4c(c3)OCO4)C12
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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 : 5
TPSA : 75.61
logS : -4.326
logP: 2.382
logD7.4 : 2.874
ABSORPTION
Caco-2 Permeability : -5.079
MDCK Permeability : 0.0000501857
Pgp-inhibitor : 0.387
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.97459
VD : 1.136
BBB Penetration : 0.108
Fu : 0.0303622
METABOLISM
CYP 1A2 inhibitor : 0.211
CYP 1A2 substrate : 0.287
CYP 2C19 inhibitor : 0.904
CYP 2C19 substrate : 0.339
CYP 2C9 inhibitor : 0.635
CYP 2C9 substrate : 0.817
CYP 2D6 inhibitor : 0.97
CYP 2D6 substrate : 0.911
CYP 3A4 inhibitor : 0.96
CYP 3A4 substrate : 0.544
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MEDICINAL CHEMISTRY
QED : 0.871
SAscore : 4.123
Fsp : 0.4
MCE-18 : 103.571
NPscore : 1.464
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 : 0.057
H-HT : 0.203
DILI : 0.3
AMES Toxicity : 0.725
Rat Oral Acute Toxicity : 0.317
FDAMDD : 0.403
Skin Sensitization : 0.077
Carcinogencity : 0.891
Eye Corrosion : 0.003
Eye Irritation : 0.026
Respiratory Toxicity : 0.333
Bioconcentration Factor : 2.903
IGC50 : 4.777
LC50FM : 5.994
LC50DM : 6.748
NR-AR : 0.098
NR-AR-LBD: 0.262
NR-AhR : 0.93
NR-Aromatase : 0.131
NR-ER : 0.329
NR-ER-LBD : 0.255
NR-PPAR-gamma : 0
SR-ARE : 0.189
SR-ATAD5 : 0.559
SR-HSE : 0.469
SR-MMP : 0.556
SR-p53 : 0.875
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 14.526
t1/2 : 0.09
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