Canonical Smiles : CC1(C2CCC(C2)(C1=O)C)C
Inchi Key : LHXDLQBQYFFVNW-UHFFFAOYSA-N
IUPAC : 1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
Pubchem ID : 14525
Smiles : CC1(C2CCC(C2)(C1=O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 152.12
Volume : 170.557
Density : 0.892
nHA : 1
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 2
TPSA : 17.07
logS : -2.116
logP: 2.338
logD7.4 : 2.278
ABSORPTION
Caco-2 Permeability : -4.618
MDCK Permeability : 0.0000222074
Pgp-inhibitor : 0.012
Pgp-substrate : 0
HIA : 0.006
F20% : 0.011
F30% : 0.01
DISTRIBUTION
PPB : 0.765251
VD : 0.938
BBB Penetration : 0.654
Fu : 0.400539
METABOLISM
CYP 1A2 inhibitor : 0.042
CYP 1A2 substrate : 0.906
CYP 2C19 inhibitor : 0.447
CYP 2C19 substrate : 0.927
CYP 2C9 inhibitor : 0.082
CYP 2C9 substrate : 0.767
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.551
CYP 3A4 inhibitor : 0.083
CYP 3A4 substrate : 0.378
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MEDICINAL CHEMISTRY
QED : 0.521
SAscore : 4.468
Fsp : 0.9
MCE-18 : 36.842
NPscore : 2.47
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 : 0.004
H-HT : 0.26
DILI : 0.095
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.13
FDAMDD : 0.106
Skin Sensitization : 0.058
Carcinogencity : 0.348
Eye Corrosion : 0.896
Eye Irritation : 0.932
Respiratory Toxicity : 0.973
Bioconcentration Factor : 0.359
IGC50 : 2.269
LC50FM : 2.65
LC50DM : 3.645
NR-AR : 0.005
NR-AR-LBD: 0.005
NR-AhR : 0.008
NR-Aromatase : 0.007
NR-ER : 0.167
NR-ER-LBD : 0.021
NR-PPAR-gamma : 0.005
SR-ARE : 0.02
SR-ATAD5 : 0.007
SR-HSE : 0.018
SR-MMP : 0.06
SR-p53 : 0.004
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 : 11.416
t1/2 : 0.66
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