Canonical Smiles : C1C2C(COC2C3=CC4=C(C=C3)OCO4)C(O1)C5=CC6=C(C=C5)OCO6
Inchi Key : PEYUIKBAABKQKQ-AFHBHXEDSA-N
IUPAC : 5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
Pubchem ID : 72307
Smiles : c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 354.11
Volume : 340.06
Density : 1.041
nHA : 6
nHD : 0
nRot : 2
nRing : 6
Max Ring : 9
nHet: 6
fChar : 0
nRig : 29
Flexibility : 0.069
Stereo Centers : 4
TPSA : 55.38
logS : -5.868
logP: 3.066
logD7.4 : 2.918
ABSORPTION
Caco-2 Permeability : -5.033
MDCK Permeability : 0.0000612436
Pgp-inhibitor : 0.985
Pgp-substrate : 0
HIA : 0.001
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.975272
VD : 1.163
BBB Penetration : 0.173
Fu : 0.0279446
METABOLISM
CYP 1A2 inhibitor : 0.52
CYP 1A2 substrate : 0.284
CYP 2C19 inhibitor : 0.95
CYP 2C19 substrate : 0.382
CYP 2C9 inhibitor : 0.677
CYP 2C9 substrate : 0.858
CYP 2D6 inhibitor : 0.952
CYP 2D6 substrate : 0.915
CYP 3A4 inhibitor : 0.963
CYP 3A4 substrate : 0.521
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MEDICINAL CHEMISTRY
QED : 0.825
SAscore : 3.774
Fsp : 0.4
MCE-18 : 100
NPscore : 0.747
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.148
H-HT : 0.181
DILI : 0.41
AMES Toxicity : 0.713
Rat Oral Acute Toxicity : 0.194
FDAMDD : 0.508
Skin Sensitization : 0.27
Carcinogencity : 0.894
Eye Corrosion : 0.003
Eye Irritation : 0.153
Respiratory Toxicity : 0.188
Bioconcentration Factor : 3.089
IGC50 : 4.866
LC50FM : 5.912
LC50DM : 6.515
NR-AR : 0.081
NR-AR-LBD: 0.257
NR-AhR : 0.94
NR-Aromatase : 0.337
NR-ER : 0.406
NR-ER-LBD : 0.36
NR-PPAR-gamma : 0
SR-ARE : 0.49
SR-ATAD5 : 0.751
SR-HSE : 0.491
SR-MMP : 0.58
SR-p53 : 0.873
Acute/Aquatic Toxicity Rule : 1
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 : 17.15
t1/2 : 0.062
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