|
Details of : Diallyltrisulfide (DTS)
Canonical Smiles : C=CCSSSCC=C
Inchi Key : UBAXRAHSPKWNCX-UHFFFAOYSA-N
IUPAC : 3-(prop-2-enyltrisulfanyl)prop-1-ene
Pubchem ID : 16315
Smiles : C=CCSSSCC=C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 177.99
Volume : 162.587
Density : 1.095
nHA : 0
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 2
Flexibility : 3
Stereo Centers : 0
TPSA : 0
logS : -4.408
logP: 2.302
logD7.4 : 2.735
ABSORPTION
Caco-2 Permeability : -4.561
MDCK Permeability : 0.0000247148
Pgp-inhibitor : 0.085
Pgp-substrate : 0
HIA : 0.004
F20% : 0.958
F30% : 0.999
DISTRIBUTION
PPB : 0.753345
VD : 0.977
BBB Penetration : 0.954
Fu : 0.0425128
METABOLISM
CYP 1A2 inhibitor : 0.899
CYP 1A2 substrate : 0.887
CYP 2C19 inhibitor : 0.975
CYP 2C19 substrate : 0.834
CYP 2C9 inhibitor : 0.884
CYP 2C9 substrate : 0.888
CYP 2D6 inhibitor : 0.502
CYP 2D6 substrate : 0.906
CYP 3A4 inhibitor : 0.694
CYP 3A4 substrate : 0.4
|
|
MEDICINAL CHEMISTRY
QED : 0.348
SAscore : 3.972
Fsp : 0.333
MCE-18 : 0
NPscore : 1.203
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.031
DILI : 0.041
AMES Toxicity : 0.89
Rat Oral Acute Toxicity : 0.581
FDAMDD : 0.068
Skin Sensitization : 0.964
Carcinogencity : 0.584
Eye Corrosion : 0.992
Eye Irritation : 0.995
Respiratory Toxicity : 0.962
Bioconcentration Factor : 2.029
IGC50 : 3.647
LC50FM : 5.875
LC50DM : 5.913
NR-AR : 0.005
NR-AR-LBD: 0.466
NR-AhR : 0.037
NR-Aromatase : 0.025
NR-ER : 0.74
NR-ER-LBD : 0.714
NR-PPAR-gamma : 0.078
SR-ARE : 0.83
SR-ATAD5 : 0.128
SR-HSE : 0.57
SR-MMP : 0.01
SR-p53 : 0.92
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 : 11.88
t1/2 : 0.237
|
|