Canonical Smiles : CC(=O)OC1C2C(O2)C3C(C1OC(=O)C)(O3)COC(=O)C4=CC=CC=C4
Inchi Key : ASAWUXMEXFAFMU-DBDULZNHSA-N
IUPAC : [(1R,2R,4R,5S,6R,7S)-5,6-diacetyloxy-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]methyl benzoate
Pubchem ID : 161314
Smiles : CC(=O)OC1C2OC2C2OC2(COC(=O)c2ccccc2)C1OC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 362.1
Volume : 340.161
Density : 1.064
nHA : 8
nHD : 0
nRot : 8
nRing : 4
Max Ring : 8
nHet: 8
fChar : 0
nRig : 19
Flexibility : 0.421
Stereo Centers : 6
TPSA : 103.96
logS : -3.811
logP: 1.878
logD7.4 : 1.852
ABSORPTION
Caco-2 Permeability : -5.156
MDCK Permeability : 0.0000517237
Pgp-inhibitor : 0.52
Pgp-substrate : 0
HIA : 0.147
F20% : 0.302
F30% : 0.979
DISTRIBUTION
PPB : 0.278036
VD : 1.339
BBB Penetration : 0.922
Fu : 0.657668
METABOLISM
CYP 1A2 inhibitor : 0.049
CYP 1A2 substrate : 0.047
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.023
CYP 2D6 inhibitor : 0.847
CYP 2D6 substrate : 0.112
CYP 3A4 inhibitor : 0.155
CYP 3A4 substrate : 0.214
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MEDICINAL CHEMISTRY
QED : 0.427
SAscore : 4.147
Fsp : 0.5
MCE-18 : 82.667
NPscore : 1.925
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 : 0.043
H-HT : 0.188
DILI : 0.952
AMES Toxicity : 0.064
Rat Oral Acute Toxicity : 0.763
FDAMDD : 0.016
Skin Sensitization : 0.141
Carcinogencity : 0.124
Eye Corrosion : 0.004
Eye Irritation : 0.039
Respiratory Toxicity : 0.222
Bioconcentration Factor : 0.477
IGC50 : 3.687
LC50FM : 5.422
LC50DM : 5.238
NR-AR : 0.026
NR-AR-LBD: 0.25
NR-AhR : 0.01
NR-Aromatase : 0.058
NR-ER : 0.095
NR-ER-LBD : 0.538
NR-PPAR-gamma : 0.036
SR-ARE : 0.062
SR-ATAD5 : 0.978
SR-HSE : 0.178
SR-MMP : 0.187
SR-p53 : 0.937
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 5
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 7.17
t1/2 : 0.23
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