Relevant Data

Food Additives Approved in the United States:

Food Additives Approved by WHO:


General Information

Chemical name3-(Methylthio)propan-1-ol
CAS number505-10-2
COE number11554
JECFA number461
Flavouring typesubstances
FL No.12.062
MixtureNo
Purity of the named substance at least 95% unless otherwise specified
Reference bodyJECFA

From webgate.ec.europa.eu

Computed Descriptors

Download SDF
2D Structure
CID10448
IUPAC Name3-methylsulfanylpropan-1-ol
InChIInChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
InChI KeyCZUGFKJYCPYHHV-UHFFFAOYSA-N
Canonical SMILESCSCCCO
Molecular FormulaC4H10OS
Wikipedia3-(methylthio)-1-propanol

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight106.183
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Complexity23.5
CACTVS Substructure Key Fingerprint A A A D c c B g I A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A C A A A C A C k w A K C A A A A A g g A A A A A A A A A A A A A A B A A A A A A A A A A E A A g A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area45.5
Monoisotopic Mass106.045
Exact Mass106.045
XLogP3None
XLogP3-AA0.5
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


Food Additives Biosynthesis/Degradation


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9783
Human Intestinal AbsorptionHIA+0.9925
Caco-2 PermeabilityCaco2+0.7051
P-glycoprotein SubstrateNon-substrate0.6405
P-glycoprotein InhibitorNon-inhibitor0.9215
Non-inhibitor0.9740
Renal Organic Cation TransporterNon-inhibitor0.8410
Distribution
Subcellular localizationLysosome0.7862
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7920
CYP450 2D6 SubstrateNon-substrate0.7965
CYP450 3A4 SubstrateNon-substrate0.7132
CYP450 1A2 InhibitorNon-inhibitor0.8312
CYP450 2C9 InhibitorNon-inhibitor0.9436
CYP450 2D6 InhibitorNon-inhibitor0.9613
CYP450 2C19 InhibitorNon-inhibitor0.9368
CYP450 3A4 InhibitorNon-inhibitor0.9779
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9819
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8274
Non-inhibitor0.8765
AMES ToxicityNon AMES toxic0.9562
CarcinogensNon-carcinogens0.7037
Fish ToxicityLow FHMT0.7432
Tetrahymena Pyriformis ToxicityLow TPT0.9952
Honey Bee ToxicityHigh HBT0.7048
BiodegradationReady biodegradable0.6102
Acute Oral ToxicityIV0.5570
Carcinogenicity (Three-class)Non-required0.6270

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.4990LogS
Caco-2 Permeability1.5257LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5532LD50, mol/kg
Fish Toxicity2.9255pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1978pIGC50, ug/L

From admetSAR


Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganosulfur compounds
ClassThioethers
SubclassDialkylthioethers
Intermediate Tree NodesNot available
Direct ParentDialkylthioethers
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsDialkylthioether - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.

From ClassyFire