Canonical Smiles : CC1=CC2C(C2(C)C)CC1
Inchi Key : IBVJWOMJGCHRRW-UHFFFAOYSA-N
IUPAC : 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
Pubchem ID : 79044
Smiles : CC1=CC2C(C2(C)C)CC1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.13
Volume : 161.767
Density : 0.842
nHA : 0
nHD : 0
nRot : 0
nRing : 2
Max Ring : 7
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 2
TPSA : 0
logS : -4.597
logP: 4.138
logD7.4 : 3.703
ABSORPTION
Caco-2 Permeability : -4.373
MDCK Permeability : 0.0000197484
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.153
F30% : 0.226
DISTRIBUTION
PPB : 0.937861
VD : 3.838
BBB Penetration : 0.687
Fu : 0.0777896
METABOLISM
CYP 1A2 inhibitor : 0.729
CYP 1A2 substrate : 0.516
CYP 2C19 inhibitor : 0.335
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.364
CYP 2C9 substrate : 0.853
CYP 2D6 inhibitor : 0.014
CYP 2D6 substrate : 0.466
CYP 3A4 inhibitor : 0.044
CYP 3A4 substrate : 0.283
|
|
MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 3.659
Fsp : 0.8
MCE-18 : 30.667
NPscore : 3.414
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.334
DILI : 0.198
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.1
FDAMDD : 0.316
Skin Sensitization : 0.086
Carcinogencity : 0.048
Eye Corrosion : 0.305
Eye Irritation : 0.641
Respiratory Toxicity : 0.839
Bioconcentration Factor : 2.958
IGC50 : 3.813
LC50FM : 5.34
LC50DM : 6.614
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.005
NR-ER : 0.143
NR-ER-LBD : 0.235
NR-PPAR-gamma : 0.003
SR-ARE : 0.02
SR-ATAD5 : 0.004
SR-HSE : 0.221
SR-MMP : 0.189
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.034
t1/2 : 0.103
|