Canonical Smiles : C1C2C(OCC(C2=O)(O1)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6
Inchi Key : NNFGXXXVGRYOSF-CFSSXQINSA-N
IUPAC : (1R,2S,5S)-2,5-bis(1,3-benzodioxol-5-yl)-3,6-dioxabicyclo[3.2.1]octan-8-one
Pubchem ID : 21722946
Smiles : C1C2C(OCC(C2=O)(O1)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.09
Volume : 346.214
Density : 1.063
nHA : 7
nHD : 0
nRot : 2
nRing : 6
Max Ring : 9
nHet: 7
fChar : 0
nRig : 30
Flexibility : 0.067
Stereo Centers : 3
TPSA : 72.45
logS : -4.538
logP: 2.399
logD7.4 : 2.587
ABSORPTION
Caco-2 Permeability : -4.989
MDCK Permeability : 0.0000440161
Pgp-inhibitor : 0.184
Pgp-substrate : 0
HIA : 0.002
F20% : 0.005
F30% : 0.014
DISTRIBUTION
PPB : 0.964963
VD : 0.9
BBB Penetration : 0.096
Fu : 0.0236484
METABOLISM
CYP 1A2 inhibitor : 0.716
CYP 1A2 substrate : 0.711
CYP 2C19 inhibitor : 0.933
CYP 2C19 substrate : 0.725
CYP 2C9 inhibitor : 0.657
CYP 2C9 substrate : 0.685
CYP 2D6 inhibitor : 0.968
CYP 2D6 substrate : 0.762
CYP 3A4 inhibitor : 0.97
CYP 3A4 substrate : 0.904
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MEDICINAL CHEMISTRY
QED : 0.805
SAscore : 4.629
Fsp : 0.35
MCE-18 : 105.556
NPscore : 0.887
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 : 0.07
H-HT : 0.218
DILI : 0.873
AMES Toxicity : 0.925
Rat Oral Acute Toxicity : 0.403
FDAMDD : 0.318
Skin Sensitization : 0.241
Carcinogencity : 0.919
Eye Corrosion : 0.003
Eye Irritation : 0.068
Respiratory Toxicity : 0.054
Bioconcentration Factor : 1.61
IGC50 : 4.442
LC50FM : 5.669
LC50DM : 5.951
NR-AR : 0.147
NR-AR-LBD: 0.38
NR-AhR : 0.937
NR-Aromatase : 0.569
NR-ER : 0.593
NR-ER-LBD : 0.082
NR-PPAR-gamma : 0.006
SR-ARE : 0.724
SR-ATAD5 : 0.879
SR-HSE : 0.404
SR-MMP : 0.758
SR-p53 : 0.957
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.137
t1/2 : 0.144
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