Canonical Smiles : CC1C2CC(C2(C)C)CC1=O
Inchi Key : MQPHVIPKLRXGDJ-BIIVOSGPSA-N
IUPAC : (1R,2S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
Pubchem ID : 6430551
Smiles : CC1C2CC(C2(C)C)CC1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 170.557
Density : 0.892
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 3
TPSA : 17.07
logS : -2.967
logP: 2.508
logD7.4 : 2.257
ABSORPTION
Caco-2 Permeability : -4.462
MDCK Permeability : 0.0000226704
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.005
F20% : 0.003
F30% : 0.056
DISTRIBUTION
PPB : 0.552282
VD : 1.022
BBB Penetration : 0.969
Fu : 0.413587
METABOLISM
CYP 1A2 inhibitor : 0.142
CYP 1A2 substrate : 0.498
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.905
CYP 2C9 inhibitor : 0.093
CYP 2C9 substrate : 0.517
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.74
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.351
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MEDICINAL CHEMISTRY
QED : 0.52
SAscore : 4.361
Fsp : 0.9
MCE-18 : 34.211
NPscore : 2.524
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 : 0.005
H-HT : 0.215
DILI : 0.179
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.045
FDAMDD : 0.114
Skin Sensitization : 0.098
Carcinogencity : 0.066
Eye Corrosion : 0.904
Eye Irritation : 0.966
Respiratory Toxicity : 0.327
Bioconcentration Factor : 1.255
IGC50 : 3.383
LC50FM : 4.006
LC50DM : 4.544
NR-AR : 0.006
NR-AR-LBD: 0.003
NR-AhR : 0.031
NR-Aromatase : 0.005
NR-ER : 0.197
NR-ER-LBD : 0.35
NR-PPAR-gamma : 0.005
SR-ARE : 0.014
SR-ATAD5 : 0.004
SR-HSE : 0.009
SR-MMP : 0.024
SR-p53 : 0.003
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 : 0
EXCRETION
CL : 16.582
t1/2 : 0.375
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