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Details of : Diallyltetrasulfide (DTTS)
Canonical Smiles : C=CCSSSSCC=C
Inchi Key : RMKCQUWJDRTEHE-UHFFFAOYSA-N
IUPAC : 3-(prop-2-enyltetrasulfanyl)prop-1-ene
Pubchem ID : 75552
Smiles : C=CCSSSSCC=C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 209.97
Volume : 181.096
Density : 1.159
nHA : 0
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 3.5
Stereo Centers : 0
TPSA : 0
logS : -4.961
logP: 2.297
logD7.4 : 2.711
ABSORPTION
Caco-2 Permeability : -4.732
MDCK Permeability : 0.0000235787
Pgp-inhibitor : 0.139
Pgp-substrate : 0
HIA : 0.004
F20% : 0.982
F30% : 1
DISTRIBUTION
PPB : 0.749495
VD : 0.891
BBB Penetration : 0.989
Fu : 0.0518833
METABOLISM
CYP 1A2 inhibitor : 0.92
CYP 1A2 substrate : 0.887
CYP 2C19 inhibitor : 0.99
CYP 2C19 substrate : 0.837
CYP 2C9 inhibitor : 0.924
CYP 2C9 substrate : 0.894
CYP 2D6 inhibitor : 0.184
CYP 2D6 substrate : 0.886
CYP 3A4 inhibitor : 0.666
CYP 3A4 substrate : 0.416
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MEDICINAL CHEMISTRY
QED : 0.353
SAscore : 4.11
Fsp : 0.333
MCE-18 : 0
NPscore : 1.155
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.068
H-HT : 0.032
DILI : 0.043
AMES Toxicity : 0.946
Rat Oral Acute Toxicity : 0.431
FDAMDD : 0.068
Skin Sensitization : 0.971
Carcinogencity : 0.481
Eye Corrosion : 0.991
Eye Irritation : 0.993
Respiratory Toxicity : 0.984
Bioconcentration Factor : 1.913
IGC50 : 3.639
LC50FM : 6.25
LC50DM : 6.129
NR-AR : 0.003
NR-AR-LBD: 0.503
NR-AhR : 0.052
NR-Aromatase : 0.065
NR-ER : 0.734
NR-ER-LBD : 0.723
NR-PPAR-gamma : 0.084
SR-ARE : 0.924
SR-ATAD5 : 0.585
SR-HSE : 0.492
SR-MMP : 0.009
SR-p53 : 0.934
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 10.225
t1/2 : 0.105
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