Canonical Smiles : Cc1(C2Ccc(O1)(Cc2)C)C
Inchi Key : Weegylxzbrqimu-Uhfffaoysa-N
IUPAC : 1,3,3-Trimethyl-2-Oxabicyclo[2.2.2]Octane
Pubchem ID : 2758
Smiles : CC12CCC(CC1)C(C)(C)O2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 173.194
Density : 0.89
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 0
TPSA : 9.23
logS : -1.918
logP: 2.582
logD7.4 : 2.787
ABSORPTION
Caco-2 Permeability : -4.414
MDCK Permeability : 0.0000190989
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.002
F20% : 0.01
F30% : 0.006
DISTRIBUTION
PPB : 0.900933
VD : 2.434
BBB Penetration : 0.853
Fu : 0.168681
METABOLISM
CYP 1A2 inhibitor : 0.095
CYP 1A2 substrate : 0.569
CYP 2C19 inhibitor : 0.235
CYP 2C19 substrate : 0.914
CYP 2C9 inhibitor : 0.136
CYP 2C9 substrate : 0.804
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.549
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.234
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MEDICINAL CHEMISTRY
QED : 0.521
SAscore : 3.953
Fsp : 1
MCE-18 : 22.1
NPscore : 2.776
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 : 0.448
DILI : 0.046
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.074
Skin Sensitization : 0.199
Carcinogencity : 0.7
Eye Corrosion : 0.722
Eye Irritation : 0.948
Respiratory Toxicity : 0.182
Bioconcentration Factor : 1.331
IGC50 : 2.695
LC50FM : 3.002
LC50DM : 3.763
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.012
NR-ER : 0.396
NR-ER-LBD : 0.503
NR-PPAR-gamma : 0.004
SR-ARE : 0.027
SR-ATAD5 : 0.002
SR-HSE : 0.008
SR-MMP : 0.019
SR-p53 : 0.001
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 : 8.066
t1/2 : 0.352
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