Canonical Smiles : CC1=CCC2C(=O)C1C2(C)C
Inchi Key : IECBDTGWSQNQID-UHFFFAOYSA-N
IUPAC : 2,7,7-trimethylbicyclo[3.1.1]hept-2-en-6-one
Pubchem ID : 442463
Smiles : CC1=CCC2C(=O)C1C2(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 : -3.686
logP: 2.892
logD7.4 : 2.71
ABSORPTION
Caco-2 Permeability : -4.544
MDCK Permeability : 0.0000259807
Pgp-inhibitor : 0.142
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.072
F30% : 0.094
DISTRIBUTION
PPB : 0.899546
VD : 1.108
BBB Penetration : 0.152
Fu : 0.103456
METABOLISM
CYP 1A2 inhibitor : 0.663
CYP 1A2 substrate : 0.803
CYP 2C19 inhibitor : 0.643
CYP 2C19 substrate : 0.878
CYP 2C9 inhibitor : 0.179
CYP 2C9 substrate : 0.697
CYP 2D6 inhibitor : 0.461
CYP 2D6 substrate : 0.718
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.418
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MEDICINAL CHEMISTRY
QED : 0.518
SAscore : 4.417
Fsp : 0.7
MCE-18 : 32.118
NPscore : 2.146
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.125
DILI : 0.165
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.157
FDAMDD : 0.583
Skin Sensitization : 0.174
Carcinogencity : 0.243
Eye Corrosion : 0.116
Eye Irritation : 0.508
Respiratory Toxicity : 0.927
Bioconcentration Factor : 1.177
IGC50 : 3.091
LC50FM : 3.656
LC50DM : 4.364
NR-AR : 0.017
NR-AR-LBD: 0.004
NR-AhR : 0.007
NR-Aromatase : 0.013
NR-ER : 0.203
NR-ER-LBD : 0.415
NR-PPAR-gamma : 0.004
SR-ARE : 0.031
SR-ATAD5 : 0.007
SR-HSE : 0.035
SR-MMP : 0.019
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.952
t1/2 : 0.285
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