3-Methylthiophene

Details

• Internal ID: dccaa306-9a71-4981-81ed-3d1dacaaaa01
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 3-methylthiophene
• InChI: InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3
• InChI Key: QENGPZGAWFQWCZ-UHFFFAOYSA-N
• Popularity: 553 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₆S
• Molecular Weight: 98.17 g/mol
• Exact Mass: 98.01902136 g/mol
• Topological Polar Surface Area (TPSA): 28.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 616-44-4
• Thiophene, 3-methyl-
• 3-Thiotolene
• beta-Methylthiophene
• 3-methyl-thiophene
• Methyl-3-thiophene
• .beta.-Methylthiophene
• FK9ID0X5QV
• NSC-65439
• CCRIS 2937
• P3MT
• EINECS 210-482-6
• NSC 65439
• BRN 0001300
• b-Thiotolene
• 84928-92-7
• 3-methyl thiophene
• MFCD00005470
• 3-THIENYLMETHANE
• UNII-FK9ID0X5QV
• 3-Methylthiophene, 98%
• WLN: T5SJ C1
• 5-17-01-00331 (Beilstein Handbook Reference)
• DTXSID8060666
• CHEBI:89007
• AMY40151
• NSC65439
• 3-Methylthiophene, analytical standard
• AKOS009156543
• PS-9336
• FT-0616025
• FT-0672241
• M0440
• EN300-55387
• Q-100711
• Q27161143
• F0001-1633
• InChI=1/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.9097	90.97%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Lysosomes	0.5150	51.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9647	96.47%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8953	89.53%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9876	98.76%
CYP3A4 substrate	-	0.7686	76.86%
CYP2C9 substrate	-	0.7829	78.29%
CYP2D6 substrate	-	0.7756	77.56%
CYP3A4 inhibition	-	0.9755	97.55%
CYP2C9 inhibition	-	0.7491	74.91%
CYP2C19 inhibition	-	0.6263	62.63%
CYP2D6 inhibition	-	0.7826	78.26%
CYP1A2 inhibition	-	0.7457	74.57%
CYP2C8 inhibition	-	0.9263	92.63%
CYP inhibitory promiscuity	+	0.5614	56.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6417	64.17%
Carcinogenicity (trinary)	Warning	0.4763	47.63%
Eye corrosion	+	0.9798	97.98%
Eye irritation	+	0.9939	99.39%
Skin irritation	+	0.8775	87.75%
Skin corrosion	-	0.7702	77.02%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7839	78.39%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.8875	88.75%
skin sensitisation	+	0.7867	78.67%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5285	52.85%
Acute Oral Toxicity (c)	III	0.9041	90.41%
Estrogen receptor binding	-	0.9419	94.19%
Androgen receptor binding	-	0.9379	93.79%
Thyroid receptor binding	-	0.8763	87.63%
Glucocorticoid receptor binding	-	0.8543	85.43%
Aromatase binding	-	0.8596	85.96%
PPAR gamma	-	0.8542	85.42%
Honey bee toxicity	-	0.9661	96.61%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8600	86.00%
Fish aquatic toxicity	+	0.7549	75.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	86.34%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.96%	93.65%
CHEMBL2581	P07339	Cathepsin D	83.34%	98.95%
CHEMBL2828	P48730	Casein kinase I delta	80.39%	93.08%

Plants that contains it

• Psidium guajava

Cross-Links

• PubChem: 12024
• LOTUS: LTS0170362
• wikiData: Q27161143