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Details of : Diallyl Sulfide
Canonical Smiles : C=Ccscc=C
Inchi Key : Ubjvuckuddkujf-Uhfffaoysa-N
IUPAC : 3-Prop-2-Enylsulfanylprop-1-Ene
Pubchem ID : 11617
Smiles : C=CCSCC=C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 114.05
Volume : 125.568
Density : 0.908
nHA : 0
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 0
TPSA : 0
logS : -2.012
logP: 2.326
logD7.4 : 2.489
ABSORPTION
Caco-2 Permeability : -4.618
MDCK Permeability : 0.0000191944
Pgp-inhibitor : 0.062
Pgp-substrate : 0
HIA : 0.004
F20% : 0.822
F30% : 0.954
DISTRIBUTION
PPB : 0.757412
VD : 1.247
BBB Penetration : 0.936
Fu : 0.0563404
METABOLISM
CYP 1A2 inhibitor : 0.821
CYP 1A2 substrate : 0.709
CYP 2C19 inhibitor : 0.428
CYP 2C19 substrate : 0.819
CYP 2C9 inhibitor : 0.05
CYP 2C9 substrate : 0.836
CYP 2D6 inhibitor : 0.313
CYP 2D6 substrate : 0.918
CYP 3A4 inhibitor : 0.607
CYP 3A4 substrate : 0.336
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MEDICINAL CHEMISTRY
QED : 0.398
SAscore : 3.405
Fsp : 0.333
MCE-18 : 0
NPscore : 0.047
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.034
DILI : 0.021
AMES Toxicity : 0.104
Rat Oral Acute Toxicity : 0.046
FDAMDD : 0.065
Skin Sensitization : 0.94
Carcinogencity : 0.46
Eye Corrosion : 0.988
Eye Irritation : 0.996
Respiratory Toxicity : 0.266
Bioconcentration Factor : 1.529
IGC50 : 2.582
LC50FM : 4.335
LC50DM : 4.712
NR-AR : 0.008
NR-AR-LBD: 0.006
NR-AhR : 0.016
NR-Aromatase : 0.007
NR-ER : 0.599
NR-ER-LBD : 0.055
NR-PPAR-gamma : 0.007
SR-ARE : 0.052
SR-ATAD5 : 0.008
SR-HSE : 0.074
SR-MMP : 0.01
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.594
t1/2 : 0.866
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