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Details of : Dipropyl Disulfide
Canonical Smiles : CCCSSCCC
Inchi Key : ALVPFGSHPUPROW-UHFFFAOYSA-N
IUPAC : 1-(propyldisulfanyl)propane
Pubchem ID : 12377
Smiles : CCCSSCCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 150.05
Volume : 149.35
Density : 1.005
nHA : 0
nHD : 0
nRot : 5
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 0
logS : -3.925
logP: 3.212
logD7.4 : 3.515
ABSORPTION
Caco-2 Permeability : -4.241
MDCK Permeability : 0.0000279404
Pgp-inhibitor : 0.001
Pgp-substrate : 0.01
HIA : 0.004
F20% : 0.012
F30% : 0.048
DISTRIBUTION
PPB : 0.845563
VD : 1.268
BBB Penetration : 0.906
Fu : 0.143286
METABOLISM
CYP 1A2 inhibitor : 0.897
CYP 1A2 substrate : 0.919
CYP 2C19 inhibitor : 0.401
CYP 2C19 substrate : 0.896
CYP 2C9 inhibitor : 0.062
CYP 2C9 substrate : 0.798
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.898
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.18
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 2.819
Fsp : 1
MCE-18 : 0
NPscore : 0.276
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.045
H-HT : 0.019
DILI : 0.203
AMES Toxicity : 0.121
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.016
Skin Sensitization : 0.887
Carcinogencity : 0.381
Eye Corrosion : 0.985
Eye Irritation : 0.995
Respiratory Toxicity : 0.387
Bioconcentration Factor : 2.48
IGC50 : 3.719
LC50FM : 4.595
LC50DM : 5.861
NR-AR : 0.017
NR-AR-LBD: 0.007
NR-AhR : 0.006
NR-Aromatase : 0.011
NR-ER : 0.127
NR-ER-LBD : 0.117
NR-PPAR-gamma : 0.024
SR-ARE : 0.026
SR-ATAD5 : 0.006
SR-HSE : 0.146
SR-MMP : 0.004
SR-p53 : 0.663
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 : 13.487
t1/2 : 0.295
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