Canonical Smiles : CCCCCCCCC
Inchi Key : BKIMMITUMNQMOS-UHFFFAOYSA-N
IUPAC : nonane
Pubchem ID : 8141
Smiles : CCCCCCCCC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 128.16
Volume : 164.22
Density : 0.78
nHA : 0
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 0
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -5.205
logP: 5.147
logD7.4 : 4.286
ABSORPTION
Caco-2 Permeability : -4.342
MDCK Permeability : 0.0000144148
Pgp-inhibitor : 0.002
Pgp-substrate : 0.002
HIA : 0.002
F20% : 0.838
F30% : 0.99
DISTRIBUTION
PPB : 0.96481
VD : 2.904
BBB Penetration : 0.909
Fu : 0.0368822
METABOLISM
CYP 1A2 inhibitor : 0.959
CYP 1A2 substrate : 0.545
CYP 2C19 inhibitor : 0.582
CYP 2C19 substrate : 0.57
CYP 2C9 inhibitor : 0.378
CYP 2C9 substrate : 0.899
CYP 2D6 inhibitor : 0.054
CYP 2D6 substrate : 0.121
CYP 3A4 inhibitor : 0.081
CYP 3A4 substrate : 0.106
|
|
MEDICINAL CHEMISTRY
QED : 0.478
SAscore : 1.263
Fsp : 1
MCE-18 : 0
NPscore : 0.271
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 : 0.082
H-HT : 0.014
DILI : 0.105
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.025
Skin Sensitization : 0.834
Carcinogencity : 0.065
Eye Corrosion : 0.993
Eye Irritation : 0.978
Respiratory Toxicity : 0.576
Bioconcentration Factor : 2.752
IGC50 : 4.79
LC50FM : 4.986
LC50DM : 4.48
NR-AR : 0.032
NR-AR-LBD: 0.002
NR-AhR : 0.005
NR-Aromatase : 0.01
NR-ER : 0.278
NR-ER-LBD : 0.024
NR-PPAR-gamma : 0.013
SR-ARE : 0.028
SR-ATAD5 : 0.005
SR-HSE : 0.074
SR-MMP : 0.013
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 : 5.968
t1/2 : 0.275
|