Citreothiopyrane A

Details

• Internal ID: 4f499dca-e059-493a-931d-641d6e45dad3
• Taxonomy: Organoheterocyclic compounds > Thiopyrans
• IUPAC Name: 5-acetyl-2,6-dimethyl-2,3-dihydrothiopyran-4-one
• InChI: InChI=1S/C9H12O2S/c1-5-4-8(11)9(6(2)10)7(3)12-5/h5H,4H2,1-3H3
• InChI Key: LFEVFDAFSDDIHB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₂S
• Molecular Weight: 184.26 g/mol
• Exact Mass: 184.05580079 g/mol
• Topological Polar Surface Area (TPSA): 59.40 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	-	0.5143	51.43%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6431	64.31%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9530	95.30%
OATP1B3 inhibitior	+	0.9622	96.22%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8463	84.63%
P-glycoprotein inhibitior	-	0.9659	96.59%
P-glycoprotein substrate	-	0.9304	93.04%
CYP3A4 substrate	-	0.5913	59.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8515	85.15%
CYP3A4 inhibition	-	0.8342	83.42%
CYP2C9 inhibition	-	0.7970	79.70%
CYP2C19 inhibition	-	0.6278	62.78%
CYP2D6 inhibition	-	0.8795	87.95%
CYP1A2 inhibition	-	0.6991	69.91%
CYP2C8 inhibition	-	0.9844	98.44%
CYP inhibitory promiscuity	-	0.6902	69.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7413	74.13%
Carcinogenicity (trinary)	Non-required	0.5463	54.63%
Eye corrosion	-	0.9054	90.54%
Eye irritation	+	0.9299	92.99%
Skin irritation	-	0.5789	57.89%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8482	84.82%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.7783	77.83%
skin sensitisation	+	0.6016	60.16%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.4666	46.66%
Acute Oral Toxicity (c)	II	0.5235	52.35%
Estrogen receptor binding	-	0.9338	93.38%
Androgen receptor binding	-	0.6232	62.32%
Thyroid receptor binding	-	0.8132	81.32%
Glucocorticoid receptor binding	-	0.8909	89.09%
Aromatase binding	-	0.8833	88.33%
PPAR gamma	-	0.8548	85.48%
Honey bee toxicity	-	0.9188	91.88%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7750	77.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.62%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.14%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.53%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	85.02%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10583638
• LOTUS: LTS0232426
• wikiData: Q77425404