Canonical Smiles : CC1(C2CCC1(CC2)C)C
Inchi Key : BEWYHVAWEKZDPP-UHFFFAOYSA-N
IUPAC : 1,7,7-trimethylbicyclo[2.2.1]heptane
Pubchem ID : 92108
Smiles : CC12CCC(CC1)C2(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 138.14
Volume : 164.403
Density : 0.84
nHA : 0
nHD : 0
nRot : 0
nRing : 2
Max Ring : 6
nHet: 0
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 0
TPSA : 0
logS : -5.056
logP: 4.485
logD7.4 : 4.12
ABSORPTION
Caco-2 Permeability : -4.485
MDCK Permeability : 0.0000132084
Pgp-inhibitor : 0.008
Pgp-substrate : 0
HIA : 0.005
F20% : 0.014
F30% : 0.143
DISTRIBUTION
PPB : 0.945827
VD : 2.256
BBB Penetration : 0.831
Fu : 0.113163
METABOLISM
CYP 1A2 inhibitor : 0.267
CYP 1A2 substrate : 0.911
CYP 2C19 inhibitor : 0.362
CYP 2C19 substrate : 0.946
CYP 2C9 inhibitor : 0.203
CYP 2C9 substrate : 0.959
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.871
CYP 3A4 inhibitor : 0.03
CYP 3A4 substrate : 0.172
|
|
MEDICINAL CHEMISTRY
QED : 0.482
SAscore : 3.634
Fsp : 1
MCE-18 : 22.1
NPscore : 1.673
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 : 0.069
H-HT : 0.053
DILI : 0.03
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.09
FDAMDD : 0.503
Skin Sensitization : 0.619
Carcinogencity : 0.292
Eye Corrosion : 0.978
Eye Irritation : 0.982
Respiratory Toxicity : 0.96
Bioconcentration Factor : 2.682
IGC50 : 3.497
LC50FM : 3.609
LC50DM : 5.354
NR-AR : 0.044
NR-AR-LBD: 0.003
NR-AhR : 0.003
NR-Aromatase : 0.012
NR-ER : 0.153
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.008
SR-ARE : 0.034
SR-ATAD5 : 0.002
SR-HSE : 0.032
SR-MMP : 0.012
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 : 5.966
t1/2 : 0.139
|