Canonical Smiles : CC1(C2CCC1(C(C2)O)C)C
Inchi Key : DTGKSKDOIYIVQL-UHFFFAOYSA-N
IUPAC : 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Pubchem ID : 64685
Smiles : CC1(C)C2CCC1(C)C(O)C2
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 154.14
Volume : 173.194
Density : 0.89
nHA : 1
nHD : 1
nRot : 0
nRing : 2
Max Ring : 6
nHet: 1
fChar : 0
nRig : 8
Flexibility : 0
Stereo Centers : 3
TPSA : 20.23
logS : -2.67
logP: 2.719
logD7.4 : 2.735
ABSORPTION
Caco-2 Permeability : -4.442
MDCK Permeability : 0.0000247373
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.017
F30% : 0.003
DISTRIBUTION
PPB : 0.776728
VD : 1.074
BBB Penetration : 0.915
Fu : 0.373736
METABOLISM
CYP 1A2 inhibitor : 0.083
CYP 1A2 substrate : 0.496
CYP 2C19 inhibitor : 0.052
CYP 2C19 substrate : 0.902
CYP 2C9 inhibitor : 0.113
CYP 2C9 substrate : 0.841
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.776
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.213
|
|
MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 4.28
Fsp : 1
MCE-18 : 37.8
NPscore : 2.542
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 : 0.021
H-HT : 0.055
DILI : 0.031
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.103
FDAMDD : 0.239
Skin Sensitization : 0.59
Carcinogencity : 0.071
Eye Corrosion : 0.931
Eye Irritation : 0.978
Respiratory Toxicity : 0.89
Bioconcentration Factor : 1.548
IGC50 : 3.486
LC50FM : 3.592
LC50DM : 4.652
NR-AR : 0.023
NR-AR-LBD: 0.005
NR-AhR : 0.002
NR-Aromatase : 0.011
NR-ER : 0.147
NR-ER-LBD : 0.057
NR-PPAR-gamma : 0.065
SR-ARE : 0.032
SR-ATAD5 : 0.003
SR-HSE : 0.014
SR-MMP : 0.503
SR-p53 : 0.007
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 : 13.693
t1/2 : 0.276
|