Canonical Smiles : CC1C2CCC1(C(=O)C2)C
Inchi Key : BDRPBIDNZZQJOI-UHFFFAOYSA-N
IUPAC : 1,7-dimethylbicyclo[2.2.1]heptan-2-one
Pubchem ID : 5321106
Smiles : CC1C2CCC1(C)C(=O)C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.1
Volume : 153.261
Density : 0.901
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 3
TPSA : 17.07
logS : -1.911
logP: 1.713
logD7.4 : 1.374
ABSORPTION
Caco-2 Permeability : -4.517
MDCK Permeability : 0.0000238736
Pgp-inhibitor : 0.002
Pgp-substrate : 0
HIA : 0.004
F20% : 0.02
F30% : 0.071
DISTRIBUTION
PPB : 0.654597
VD : 0.827
BBB Penetration : 0.97
Fu : 0.430275
METABOLISM
CYP 1A2 inhibitor : 0.113
CYP 1A2 substrate : 0.801
CYP 2C19 inhibitor : 0.15
CYP 2C19 substrate : 0.932
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.553
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.783
CYP 3A4 inhibitor : 0.06
CYP 3A4 substrate : 0.467
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MEDICINAL CHEMISTRY
QED : 0.5
SAscore : 4.638
Fsp : 0.889
MCE-18 : 32.471
NPscore : 2.964
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 : 0.006
H-HT : 0.338
DILI : 0.146
AMES Toxicity : 0.028
Rat Oral Acute Toxicity : 0.065
FDAMDD : 0.086
Skin Sensitization : 0.075
Carcinogencity : 0.334
Eye Corrosion : 0.342
Eye Irritation : 0.916
Respiratory Toxicity : 0.327
Bioconcentration Factor : 0.481
IGC50 : 2.229
LC50FM : 2.632
LC50DM : 3.731
NR-AR : 0.035
NR-AR-LBD: 0.006
NR-AhR : 0.008
NR-Aromatase : 0.014
NR-ER : 0.111
NR-ER-LBD : 0.128
NR-PPAR-gamma : 0.003
SR-ARE : 0.023
SR-ATAD5 : 0.012
SR-HSE : 0.022
SR-MMP : 0.052
SR-p53 : 0.011
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 : 16.744
t1/2 : 0.715
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