Canonical Smiles : CC1=CC(=O)C2CC1C2(C)C
Inchi Key : DCSCXTJOXBUFGB-UHFFFAOYSA-N
IUPAC : 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
Pubchem ID : 29025
Smiles : CC1=C2CC(C(=O)C1)C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.1
Volume : 167.921
Density : 0.894
nHA : 1
nHD : 0
nRot : 0
nRing : 3
Max Ring : 0
nHet: 1
fChar : 0
nRig : 9
Flexibility : 0
Stereo Centers : 1
TPSA : 17.07
logS : -2.433
logP: 2.429
logD7.4 : 1.49
ABSORPTION
Caco-2 Permeability : -4.574
MDCK Permeability : 0.0000298899
Pgp-inhibitor : 0.095
Pgp-substrate : 0.002
HIA : 0.004
F20% : 0.708
F30% : 0.004
DISTRIBUTION
PPB : 0.690188
VD : 1.595
BBB Penetration : 0.963
Fu : 0.265189
METABOLISM
CYP 1A2 inhibitor : 0.085
CYP 1A2 substrate : 0.287
CYP 2C19 inhibitor : 0.183
CYP 2C19 substrate : 0.835
CYP 2C9 inhibitor : 0.066
CYP 2C9 substrate : 0.786
CYP 2D6 inhibitor : 0.006
CYP 2D6 substrate : 0.636
CYP 3A4 inhibitor : 0.019
CYP 3A4 substrate : 0.279
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MEDICINAL CHEMISTRY
QED : 0.484
SAscore : 4.651
Fsp : 0.7
MCE-18 : 32.118
NPscore : 1.934
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 : 0.128
DILI : 0.377
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.389
FDAMDD : 0.207
Skin Sensitization : 0.591
Carcinogencity : 0.622
Eye Corrosion : 0.975
Eye Irritation : 0.977
Respiratory Toxicity : 0.961
Bioconcentration Factor : 0.553
IGC50 : 3.166
LC50FM : 3.989
LC50DM : 4.187
NR-AR : 0.023
NR-AR-LBD: 0.005
NR-AhR : 0.029
NR-Aromatase : 0.01
NR-ER : 0.178
NR-ER-LBD : 0.299
NR-PPAR-gamma : 0.553
SR-ARE : 0.021
SR-ATAD5 : 0.005
SR-HSE : 0.023
SR-MMP : 0.028
SR-p53 : 0.006
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 : 13.717
t1/2 : 0.544
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