4-Propylideneoxan-2-one

Details

• Internal ID: 9d5e8fc4-4da5-43ac-9493-7e369a4ce240
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: 4-propylideneoxan-2-one
• SMILES (Canonical): CCC=C1CCOC(=O)C1
• SMILES (Isomeric): CCC=C1CCOC(=O)C1
• InChI: InChI=1S/C8H12O2/c1-2-3-7-4-5-10-8(9)6-7/h3H,2,4-6H2,1H3
• InChI Key: IICOUTFMDXRAQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₂
• Molecular Weight: 140.18 g/mol
• Exact Mass: 140.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 88806-73-9
• DTXSID70750267

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	+	0.9203	92.03%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6013	60.13%
OATP2B1 inhibitior	-	0.8429	84.29%
OATP1B1 inhibitior	+	0.9390	93.90%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9131	91.31%
P-glycoprotein inhibitior	-	0.9891	98.91%
P-glycoprotein substrate	-	0.9669	96.69%
CYP3A4 substrate	-	0.6307	63.07%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.8671	86.71%
CYP3A4 inhibition	-	0.9163	91.63%
CYP2C9 inhibition	-	0.8895	88.95%
CYP2C19 inhibition	-	0.6985	69.85%
CYP2D6 inhibition	-	0.9116	91.16%
CYP1A2 inhibition	-	0.6623	66.23%
CYP2C8 inhibition	-	0.9577	95.77%
CYP inhibitory promiscuity	-	0.7447	74.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5915	59.15%
Eye corrosion	-	0.5950	59.50%
Eye irritation	+	0.9842	98.42%
Skin irritation	-	0.7245	72.45%
Skin corrosion	-	0.9850	98.50%
Ames mutagenesis	-	0.7164	71.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5638	56.38%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.5368	53.68%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.5724	57.24%
Acute Oral Toxicity (c)	III	0.6756	67.56%
Estrogen receptor binding	-	0.9703	97.03%
Androgen receptor binding	-	0.9003	90.03%
Thyroid receptor binding	-	0.9288	92.88%
Glucocorticoid receptor binding	-	0.8979	89.79%
Aromatase binding	-	0.9280	92.80%
PPAR gamma	-	0.7997	79.97%
Honey bee toxicity	-	0.9244	92.44%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8258	82.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	94.63%	89.63%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.11%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.36%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.92%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.11%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.48%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	84.04%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.73%	91.11%
CHEMBL255	P29275	Adenosine A2b receptor	81.80%	98.59%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.70%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.70%	94.45%

Plants that contains it

• Swertia japonica

Cross-Links

• PubChem: 71320296
• LOTUS: LTS0013156
• wikiData: Q82700077