Canonical Smiles : C=CCSSC=CCS(=O)CC=C
Inchi Key : IXELFRRANAOWSF-FNORWQNLSA-N
IUPAC : (E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene
Pubchem ID : 5386591
Smiles : C=CCSSC=CCS(=O)CC=C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.02
Volume : 220.628
Density : 1.061
nHA : 1
nHD : 0
nRot : 8
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 3
Flexibility : 2.667
Stereo Centers : 1
TPSA : 23.06
logS : -1.776
logP: 1.583
logD7.4 : 1.471
ABSORPTION
Caco-2 Permeability : -4.701
MDCK Permeability : 0.0000296914
Pgp-inhibitor : 0.004
Pgp-substrate : 0.002
HIA : 0.01
F20% : 0.893
F30% : 0.977
DISTRIBUTION
PPB : 0.793579
VD : 0.907
BBB Penetration : 0.318
Fu : 0.028026
METABOLISM
CYP 1A2 inhibitor : 0.072
CYP 1A2 substrate : 0.258
CYP 2C19 inhibitor : 0.244
CYP 2C19 substrate : 0.779
CYP 2C9 inhibitor : 0.073
CYP 2C9 substrate : 0.906
CYP 2D6 inhibitor : 0.483
CYP 2D6 substrate : 0.889
CYP 3A4 inhibitor : 0.636
CYP 3A4 substrate : 0.222
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MEDICINAL CHEMISTRY
QED : 0.279
SAscore : 5.586
Fsp : 0.333
MCE-18 : 1
NPscore : 1.315
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.031
DILI : 0.132
AMES Toxicity : 0.962
Rat Oral Acute Toxicity : 0.095
FDAMDD : 0.35
Skin Sensitization : 0.96
Carcinogencity : 0.893
Eye Corrosion : 0.985
Eye Irritation : 0.992
Respiratory Toxicity : 0.968
Bioconcentration Factor : 2.01
IGC50 : 4.18
LC50FM : 5.774
LC50DM : 5.798
NR-AR : 0.002
NR-AR-LBD: 0.795
NR-AhR : 0.137
NR-Aromatase : 0.143
NR-ER : 0.813
NR-ER-LBD : 0.216
NR-PPAR-gamma : 0.368
SR-ARE : 0.888
SR-ATAD5 : 0.005
SR-HSE : 0.469
SR-MMP : 0.023
SR-p53 : 0.359
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 5
EXCRETION
CL : 10.905
t1/2 : 0.843
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