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Details of : 1-propene-1-sulfenic acid
Canonical Smiles : CC=CSO
Inchi Key : MJPOWQTYEJVYKF-NSCUHMNNSA-N
IUPAC : (E)-1-hydroxysulfanylprop-1-ene
Pubchem ID : 20371837
Smiles : CC=CSO
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 90.01
Volume : 85.107
Density : 1.058
nHA : 1
nHD : 1
nRot : 1
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 20.23
logS : -0.22
logP: 1.449
logD7.4 : 1.013
ABSORPTION
Caco-2 Permeability : -4.506
MDCK Permeability : 0.0000142219
Pgp-inhibitor : 0
Pgp-substrate : 0
HIA : 0.045
F20% : 0.005
F30% : 0.531
DISTRIBUTION
PPB : 0.541218
VD : 1.487
BBB Penetration : 0.992
Fu : 0.546319
METABOLISM
CYP 1A2 inhibitor : 0.344
CYP 1A2 substrate : 0.517
CYP 2C19 inhibitor : 0.047
CYP 2C19 substrate : 0.54
CYP 2C9 inhibitor : 0.01
CYP 2C9 substrate : 0.872
CYP 2D6 inhibitor : 0.035
CYP 2D6 substrate : 0.626
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.096
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MEDICINAL CHEMISTRY
QED : 0.495
SAscore : 4.794
Fsp : 0.333
MCE-18 : 0
NPscore : 1.587
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 : 0.003
H-HT : 0.042
DILI : 0.075
AMES Toxicity : 0.482
Rat Oral Acute Toxicity : 0.934
FDAMDD : 0.017
Skin Sensitization : 0.923
Carcinogencity : 0.284
Eye Corrosion : 0.984
Eye Irritation : 0.995
Respiratory Toxicity : 0.973
Bioconcentration Factor : 0.828
IGC50 : 3.613
LC50FM : 4.709
LC50DM : 5.188
NR-AR : 0.004
NR-AR-LBD: 0.004
NR-AhR : 0.186
NR-Aromatase : 0.019
NR-ER : 0.221
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.011
SR-ARE : 0.102
SR-ATAD5 : 0.022
SR-HSE : 0.846
SR-MMP : 0.053
SR-p53 : 0.45
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 : 0
EXCRETION
CL : 9.017
t1/2 : 0.846
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