3-Methylthiohexanal

Details

• Internal ID: 559e24c6-bfbd-4f44-ab46-efb0767ee37d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Alpha-hydrogen aldehydes
• IUPAC Name: 3-methylsulfanylhexanal
• InChI: InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3
• InChI Key: VIVJHDGDCOQORO-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄OS
• Molecular Weight: 146.25 g/mol
• Exact Mass: 146.07653624 g/mol
• Topological Polar Surface Area (TPSA): 42.40 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 38433-74-8
• 3-Methylthiohexanal
• Hexanal, 3-(methylthio)-
• EINECS 253-929-0
• 1U9V3213BJ
• FEMA NO. 3877
• 3-(METHYLSULFANYL)HEXANAL
• DTXSID80865912
• 3-METHYLTHIOHEXANAL [FHFI]
• 3-Methylthiohexaldehyde
• RefChem:504367
• DTXCID60814266
• (+-)-3-METHYLTHIOHEXANAL
• 3-METHYLTHIOHEXANAL, (+-)-
• 253-929-0
• 3-methylsulfanylhexanal
• 3-Methylthio hexanal
• UNII-1U9V3213BJ
• 3-methylsulanylhexanal
• Hexanal, 3-(methylthio)
• SCHEMBL440493
• FEMA 3877
• CHEBI:173390
• (+/-)-3-METHYLTHIOHEXANAL
• MFCD08457878
• AKOS006228517
• 3-METHYLTHIOHEXANAL, (+/-)-
• NS00056694
• A10718
• 433M748
• Q27252899

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.8320	83.20%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3503	35.03%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.9110	91.10%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9505	95.05%
P-glycoprotein inhibitior	-	0.9862	98.62%
P-glycoprotein substrate	-	0.8989	89.89%
CYP3A4 substrate	-	0.6457	64.57%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7991	79.91%
CYP3A4 inhibition	-	0.9871	98.71%
CYP2C9 inhibition	-	0.8903	89.03%
CYP2C19 inhibition	-	0.9155	91.55%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	+	0.5171	51.71%
CYP2C8 inhibition	-	0.9599	95.99%
CYP inhibitory promiscuity	-	0.8775	87.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.7625	76.25%
Eye corrosion	+	0.9162	91.62%
Eye irritation	+	0.8729	87.29%
Skin irritation	+	0.6553	65.53%
Skin corrosion	-	0.9380	93.80%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5429	54.29%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.8313	83.13%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.9043	90.43%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.6693	66.93%
Acute Oral Toxicity (c)	III	0.7927	79.27%
Estrogen receptor binding	-	0.8455	84.55%
Androgen receptor binding	-	0.9257	92.57%
Thyroid receptor binding	-	0.7602	76.02%
Glucocorticoid receptor binding	-	0.9264	92.64%
Aromatase binding	-	0.8301	83.01%
PPAR gamma	-	0.8107	81.07%
Honey bee toxicity	-	0.8668	86.68%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8378	83.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.70%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	88.70%	89.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.46%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	82.35%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.69%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.57%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	80.65%	93.31%

Plants that contains it

• Prunus persica

Cross-Links

• PubChem: 3015979
• NPASS: NPC174605