|
Details of : 2-Butylmethyl-Disulfide
Canonical Smiles : CCCCSSC
Inchi Key : ABUPWXCYFWRZKL-UHFFFAOYSA-N
IUPAC : 1-(methyldisulfanyl)butane
Pubchem ID : 521941
Smiles : CCCCSSC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 136.04
Volume : 132.054
Density : 1.03
nHA : 0
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -3.888
logP: 2.879
logD7.4 : 3.321
ABSORPTION
Caco-2 Permeability : -4.299
MDCK Permeability : 0.0000289357
Pgp-inhibitor : 0
Pgp-substrate : 0.026
HIA : 0.005
F20% : 0.004
F30% : 0.025
DISTRIBUTION
PPB : 0.705843
VD : 1.269
BBB Penetration : 0.888
Fu : 0.294443
METABOLISM
CYP 1A2 inhibitor : 0.953
CYP 1A2 substrate : 0.904
CYP 2C19 inhibitor : 0.629
CYP 2C19 substrate : 0.882
CYP 2C9 inhibitor : 0.105
CYP 2C9 substrate : 0.816
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.821
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.244
|
|
MEDICINAL CHEMISTRY
QED : 0.43
SAscore : 2.854
Fsp : 1
MCE-18 : 0
NPscore : 0.425
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.056
H-HT : 0.027
DILI : 0.193
AMES Toxicity : 0.11
Rat Oral Acute Toxicity : 0.131
FDAMDD : 0.033
Skin Sensitization : 0.93
Carcinogencity : 0.488
Eye Corrosion : 0.981
Eye Irritation : 0.994
Respiratory Toxicity : 0.887
Bioconcentration Factor : 2.229
IGC50 : 3.429
LC50FM : 4.627
LC50DM : 5.713
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.02
NR-Aromatase : 0.014
NR-ER : 0.133
NR-ER-LBD : 0.025
NR-PPAR-gamma : 0.006
SR-ARE : 0.023
SR-ATAD5 : 0.004
SR-HSE : 0.099
SR-MMP : 0.006
SR-p53 : 0.348
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 13.421
t1/2 : 0.398
|
|