Canonical Smiles : C=CCSS(=O)CC=C
Inchi Key : JDLKFOPOAOFWQN-UHFFFAOYSA-N
IUPAC : 3-prop-2-enylsulfinylsulfanylprop-1-ene
Pubchem ID : 65036
Smiles : C=CCSS(=O)CC=C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 162.02
Volume : 152.868
Density : 1.06
nHA : 1
nHD : 0
nRot : 5
nRing : 0
Max Ring : 0
nHet: 3
fChar : 0
nRig : 2
Flexibility : 2.5
Stereo Centers : 1
TPSA : 23.06
logS : -1.556
logP: 1.325
logD7.4 : 0.503
ABSORPTION
Caco-2 Permeability : -4.746
MDCK Permeability : 0.0000343705
Pgp-inhibitor : 0.074
Pgp-substrate : 0.005
HIA : 0.005
F20% : 0.275
F30% : 0.904
DISTRIBUTION
PPB : 0.78124
VD : 0.853
BBB Penetration : 0.512
Fu : 0.0360646
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.447
CYP 2C19 inhibitor : 0.061
CYP 2C19 substrate : 0.797
CYP 2C9 inhibitor : 0.014
CYP 2C9 substrate : 0.872
CYP 2D6 inhibitor : 0.098
CYP 2D6 substrate : 0.883
CYP 3A4 inhibitor : 0.079
CYP 3A4 substrate : 0.247
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MEDICINAL CHEMISTRY
QED : 0.349
SAscore : 5.675
Fsp : 0.333
MCE-18 : 1
NPscore : -0.033
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 : 0.005
H-HT : 0.042
DILI : 0.044
AMES Toxicity : 0.955
Rat Oral Acute Toxicity : 0.381
FDAMDD : 0.103
Skin Sensitization : 0.945
Carcinogencity : 0.851
Eye Corrosion : 0.989
Eye Irritation : 0.994
Respiratory Toxicity : 0.938
Bioconcentration Factor : 1.538
IGC50 : 3.463
LC50FM : 5.023
LC50DM : 5.338
NR-AR : 0.012
NR-AR-LBD: 0.027
NR-AhR : 0.018
NR-Aromatase : 0.009
NR-ER : 0.693
NR-ER-LBD : 0.026
NR-PPAR-gamma : 0.022
SR-ARE : 0.54
SR-ATAD5 : 0.006
SR-HSE : 0.015
SR-MMP : 0.01
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 3
EXCRETION
CL : 10.372
t1/2 : 0.774
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