6-((1'S,2'R)-2'-propyloxiran-1-yl)-2H-pyran-2-one

Details

• Internal ID: 1573756d-099d-437e-9efc-c0900377e63a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(2S,3R)-3-propyloxiran-2-yl]pyran-2-one
• SMILES (Canonical): CCCC1C(O1)C2=CC=CC(=O)O2
• SMILES (Isomeric): CCC[C@@H]1[C@H](O1)C2=CC=CC(=O)O2
• InChI: InChI=1S/C10H12O3/c1-2-4-7-10(13-7)8-5-3-6-9(11)12-8/h3,5-7,10H,2,4H2,1H3/t7-,10+/m1/s1
• InChI Key: JMJXBWVQZRFIHZ-XCBNKYQSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9848	98.48%
Caco-2	+	0.7803	78.03%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7586	75.86%
OATP2B1 inhibitior	-	0.8662	86.62%
OATP1B1 inhibitior	+	0.8912	89.12%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9441	94.41%
P-glycoprotein inhibitior	-	0.9596	95.96%
P-glycoprotein substrate	-	0.9021	90.21%
CYP3A4 substrate	-	0.6290	62.90%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.8667	86.67%
CYP2C9 inhibition	-	0.8378	83.78%
CYP2C19 inhibition	-	0.6917	69.17%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.5783	57.83%
CYP2C8 inhibition	-	0.9247	92.47%
CYP inhibitory promiscuity	-	0.7857	78.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5141	51.41%
Eye corrosion	-	0.9253	92.53%
Eye irritation	-	0.7741	77.41%
Skin irritation	-	0.5283	52.83%
Skin corrosion	-	0.8886	88.86%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4764	47.64%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.7158	71.58%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5300	53.00%
Acute Oral Toxicity (c)	III	0.6196	61.96%
Estrogen receptor binding	-	0.4929	49.29%
Androgen receptor binding	-	0.7593	75.93%
Thyroid receptor binding	-	0.7866	78.66%
Glucocorticoid receptor binding	-	0.7821	78.21%
Aromatase binding	-	0.8513	85.13%
PPAR gamma	-	0.5691	56.91%
Honey bee toxicity	-	0.9483	94.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.7001	70.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.81%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.68%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.63%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.06%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	81.50%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.35%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.23%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.56%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44195560
• LOTUS: LTS0073126
• wikiData: Q75059659