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Details of : Methyl Propanyl Disulfide
Canonical Smiles : CCCSSC
Inchi Key : PUCHCUYBORIUSM-UHFFFAOYSA-N
IUPAC : 1-(methyldisulfanyl)propane
Pubchem ID : 16592
Smiles : CCCSSC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 122.02
Volume : 114.758
Density : 1.063
nHA : 0
nHD : 0
nRot : 3
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -3.396
logP: 2.359
logD7.4 : 2.978
ABSORPTION
Caco-2 Permeability : -4.259
MDCK Permeability : 0.0000283427
Pgp-inhibitor : 0
Pgp-substrate : 0.017
HIA : 0.006
F20% : 0.003
F30% : 0.019
DISTRIBUTION
PPB : 0.602201
VD : 1.261
BBB Penetration : 0.906
Fu : 0.368995
METABOLISM
CYP 1A2 inhibitor : 0.911
CYP 1A2 substrate : 0.911
CYP 2C19 inhibitor : 0.387
CYP 2C19 substrate : 0.892
CYP 2C9 inhibitor : 0.049
CYP 2C9 substrate : 0.808
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.861
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.249
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MEDICINAL CHEMISTRY
QED : 0.416
SAscore : 3.183
Fsp : 1
MCE-18 : 0
NPscore : 0.884
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 : 0.039
H-HT : 0.027
DILI : 0.209
AMES Toxicity : 0.2
Rat Oral Acute Toxicity : 0.238
FDAMDD : 0.036
Skin Sensitization : 0.923
Carcinogencity : 0.516
Eye Corrosion : 0.981
Eye Irritation : 0.996
Respiratory Toxicity : 0.905
Bioconcentration Factor : 1.943
IGC50 : 3.125
LC50FM : 4.386
LC50DM : 5.64
NR-AR : 0.006
NR-AR-LBD: 0.004
NR-AhR : 0.022
NR-Aromatase : 0.012
NR-ER : 0.111
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.005
SR-ARE : 0.02
SR-ATAD5 : 0.005
SR-HSE : 0.119
SR-MMP : 0.005
SR-p53 : 0.287
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 : 13.533
t1/2 : 0.46
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