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Details of : Allyl-2-Propene-L-Thiosulfinate
Canonical Smiles : C=CCOS(=S)CC=C
Inchi Key : GWWUEGUWHDVWKD-UHFFFAOYSA-N
IUPAC : prop-2-enoxy-prop-2-enyl-sulfanylidene-λ4-sulfane
Pubchem ID : 21612418
Smiles : C=CCOS(=S)CC=C
Click here to download sdf file
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 : 3
Flexibility : 1.667
Stereo Centers : 1
TPSA : 9.23
logS : -2.532
logP: 2.287
logD7.4 : 2.194
ABSORPTION
Caco-2 Permeability : -4.471
MDCK Permeability : 0.0000322509
Pgp-inhibitor : 0.113
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.176
F30% : 0.981
DISTRIBUTION
PPB : 0.967673
VD : 1.146
BBB Penetration : 0.262
Fu : 0.0147555
METABOLISM
CYP 1A2 inhibitor : 0.348
CYP 1A2 substrate : 0.737
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.843
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.81
CYP 2D6 inhibitor : 0.038
CYP 2D6 substrate : 0.889
CYP 3A4 inhibitor : 0.086
CYP 3A4 substrate : 0.321
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MEDICINAL CHEMISTRY
QED : 0.565
SAscore : 4.957
Fsp : 0.333
MCE-18 : 1
NPscore : 0.751
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.082
DILI : 0.059
AMES Toxicity : 0.849
Rat Oral Acute Toxicity : 0.807
FDAMDD : 0.181
Skin Sensitization : 0.883
Carcinogencity : 0.925
Eye Corrosion : 0.966
Eye Irritation : 0.979
Respiratory Toxicity : 0.758
Bioconcentration Factor : 0.999
IGC50 : 3.025
LC50FM : 4.987
LC50DM : 5.278
NR-AR : 0.005
NR-AR-LBD: 0.014
NR-AhR : 0.723
NR-Aromatase : 0.048
NR-ER : 0.682
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.026
SR-ARE : 0.628
SR-ATAD5 : 0.008
SR-HSE : 0.321
SR-MMP : 0.019
SR-p53 : 0.051
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 8.785
t1/2 : 0.756
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