Canonical Smiles : CC1=C2CC(C2(C)C)CC1
Inchi Key : NDUIFQPPDDOKRN-UHFFFAOYSA-N
IUPAC : 2,6,6-trimethylbicyclo[3.1.1]hept-1-ene
Pubchem ID : 15837102
Smiles : CC1=C2CC(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 : 3
Max Ring : 0
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 1
TPSA : 0
logS : -4.231
logP: 4.068
logD7.4 : 3.566
ABSORPTION
Caco-2 Permeability : -4.469
MDCK Permeability : 0.0000217256
Pgp-inhibitor : 0.033
Pgp-substrate : 0
HIA : 0.003
F20% : 0.233
F30% : 0.006
DISTRIBUTION
PPB : 0.950215
VD : 3.32
BBB Penetration : 0.616
Fu : 0.0331852
METABOLISM
CYP 1A2 inhibitor : 0.729
CYP 1A2 substrate : 0.785
CYP 2C19 inhibitor : 0.375
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.191
CYP 2C9 substrate : 0.828
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.598
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.257
|
|
MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 4.501
Fsp : 0.8
MCE-18 : 30.667
NPscore : 2.493
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 : 0.004
H-HT : 0.036
DILI : 0.081
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.207
Skin Sensitization : 0.338
Carcinogencity : 0.104
Eye Corrosion : 0.985
Eye Irritation : 0.985
Respiratory Toxicity : 0.526
Bioconcentration Factor : 2.85
IGC50 : 3.385
LC50FM : 4.067
LC50DM : 4.404
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.01
NR-ER : 0.296
NR-ER-LBD : 0.287
NR-PPAR-gamma : 0.011
SR-ARE : 0.017
SR-ATAD5 : 0.004
SR-HSE : 0.021
SR-MMP : 0.017
SR-p53 : 0.006
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 : 13.866
t1/2 : 0.116
|