Canonical Smiles : CC(C)C12CCC(O1)(CC2)C
Inchi Key : RFFOTVCVTJUTAD-UHFFFAOYSA-N
IUPAC : 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Pubchem ID : 10106
Smiles : CC(C)C12CCC(C)(CC1)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 173.194
Density : 0.89
nHA : 1
nHD : 0
nRot : 1
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0.125
Stereo Centers : 0
TPSA : 9.23
logS : -2.116
logP: 2.689
logD7.4 : 2.956
ABSORPTION
Caco-2 Permeability : -4.355
MDCK Permeability : 0.0000160215
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.003
F20% : 0.009
F30% : 0.008
DISTRIBUTION
PPB : 0.90086
VD : 2.34
BBB Penetration : 0.886
Fu : 0.0714412
METABOLISM
CYP 1A2 inhibitor : 0.094
CYP 1A2 substrate : 0.696
CYP 2C19 inhibitor : 0.419
CYP 2C19 substrate : 0.933
CYP 2C9 inhibitor : 0.208
CYP 2C9 substrate : 0.867
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.571
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.217
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MEDICINAL CHEMISTRY
QED : 0.564
SAscore : 4.33
Fsp : 1
MCE-18 : 20.8
NPscore : 2.384
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.026
H-HT : 0.384
DILI : 0.045
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.02
Skin Sensitization : 0.154
Carcinogencity : 0.187
Eye Corrosion : 0.241
Eye Irritation : 0.954
Respiratory Toxicity : 0.752
Bioconcentration Factor : 1.643
IGC50 : 2.822
LC50FM : 3.101
LC50DM : 4.217
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.013
NR-ER : 0.154
NR-ER-LBD : 0.071
NR-PPAR-gamma : 0.007
SR-ARE : 0.03
SR-ATAD5 : 0.003
SR-HSE : 0.013
SR-MMP : 0.018
SR-p53 : 0.01
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.344
t1/2 : 0.371
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