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Details of : Diallyldisulfide (DDS)
Canonical Smiles : C=CCSSCC=C
Inchi Key : PFRGXCVKLLPLIP-UHFFFAOYSA-N
IUPAC : 3-(prop-2-enyldisulfanyl)prop-1-ene
Pubchem ID : 16590
Smiles : C=CCSSCC=C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 146.02
Volume : 144.078
Density : 1.013
nHA : 0
nHD : 0
nRot : 5
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 2.5
Stereo Centers : 0
TPSA : 0
logS : -3.508
logP: 2.452
logD7.4 : 2.739
ABSORPTION
Caco-2 Permeability : -4.442
MDCK Permeability : 0.0000245875
Pgp-inhibitor : 0.031
Pgp-substrate : 0
HIA : 0.004
F20% : 0.919
F30% : 0.992
DISTRIBUTION
PPB : 0.775351
VD : 1.169
BBB Penetration : 0.799
Fu : 0.0343154
METABOLISM
CYP 1A2 inhibitor : 0.848
CYP 1A2 substrate : 0.853
CYP 2C19 inhibitor : 0.78
CYP 2C19 substrate : 0.836
CYP 2C9 inhibitor : 0.269
CYP 2C9 substrate : 0.856
CYP 2D6 inhibitor : 0.268
CYP 2D6 substrate : 0.924
CYP 3A4 inhibitor : 0.712
CYP 3A4 substrate : 0.361
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MEDICINAL CHEMISTRY
QED : 0.332
SAscore : 3.936
Fsp : 0.333
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 : 0.008
H-HT : 0.022
DILI : 0.022
AMES Toxicity : 0.592
Rat Oral Acute Toxicity : 0.136
FDAMDD : 0.055
Skin Sensitization : 0.956
Carcinogencity : 0.227
Eye Corrosion : 0.992
Eye Irritation : 0.996
Respiratory Toxicity : 0.493
Bioconcentration Factor : 2.271
IGC50 : 3.42
LC50FM : 5.203
LC50DM : 5.695
NR-AR : 0.009
NR-AR-LBD: 0.436
NR-AhR : 0.031
NR-Aromatase : 0.015
NR-ER : 0.793
NR-ER-LBD : 0.727
NR-PPAR-gamma : 0.164
SR-ARE : 0.513
SR-ATAD5 : 0.015
SR-HSE : 0.641
SR-MMP : 0.01
SR-p53 : 0.906
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 : 3
EXCRETION
CL : 13.817
t1/2 : 0.503
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