|
Details of : propanethial S-oxide (thiopropanal S-oxide)
Canonical Smiles : CCC=S=O
Inchi Key : BAZSXBOAXJLRNH-UHFFFAOYSA-N
IUPAC : 1-sulfinylpropane
Pubchem ID : 441491
Smiles : CCC=S=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 90.01
Volume : 85.107
Density : 1.058
nHA : 1
nHD : 0
nRot : 1
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 2
Flexibility : 0.5
Stereo Centers : 0
TPSA : 17.07
logS : -1.821
logP: 1.662
logD7.4 : 0.915
ABSORPTION
Caco-2 Permeability : -4.203
MDCK Permeability : 0.0000318676
Pgp-inhibitor : 0
Pgp-substrate : 0.001
HIA : 0.004
F20% : 0.017
F30% : 0.879
DISTRIBUTION
PPB : 0.425495
VD : 0.753
BBB Penetration : 0.984
Fu : 0.631292
METABOLISM
CYP 1A2 inhibitor : 0.746
CYP 1A2 substrate : 0.917
CYP 2C19 inhibitor : 0.208
CYP 2C19 substrate : 0.838
CYP 2C9 inhibitor : 0.029
CYP 2C9 substrate : 0.752
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.731
CYP 3A4 inhibitor : 0.013
CYP 3A4 substrate : 0.234
|
|
MEDICINAL CHEMISTRY
QED : 0.426
SAscore : 4.801
Fsp : 0.667
MCE-18 : 0
NPscore : 0.077
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 : 0.029
H-HT : 0.052
DILI : 0.067
AMES Toxicity : 0.539
Rat Oral Acute Toxicity : 0.736
FDAMDD : 0.027
Skin Sensitization : 0.847
Carcinogencity : 0.747
Eye Corrosion : 0.992
Eye Irritation : 0.995
Respiratory Toxicity : 0.896
Bioconcentration Factor : 0.66
IGC50 : 2.925
LC50FM : 3.301
LC50DM : 3.954
NR-AR : 0.017
NR-AR-LBD: 0.013
NR-AhR : 0.025
NR-Aromatase : 0.113
NR-ER : 0.113
NR-ER-LBD : 0.027
NR-PPAR-gamma : 0.477
SR-ARE : 0.311
SR-ATAD5 : 0.032
SR-HSE : 0.852
SR-MMP : 0.061
SR-p53 : 0.584
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 : 0
EXCRETION
CL : 7.655
t1/2 : 0.723
|
|