3-Isopropyl-2-penten-4-olide

Details

• Internal ID: 5df054e0-5e0b-4228-8fb6-024f924b1537
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2-methyl-3-propan-2-yl-2H-furan-5-one
• SMILES (Canonical): CC1C(=CC(=O)O1)C(C)C
• SMILES (Isomeric): CC1C(=CC(=O)O1)C(C)C
• InChI: InChI=1S/C8H12O2/c1-5(2)7-4-8(9)10-6(7)3/h4-6H,1-3H3
• InChI Key: AMEUVOGSUYEAPL-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: 1.30
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• UNII-050312N569
• 2(5H)-Furanone, 5-methyl-4-(1-methylethyl)-
• 050312N569
• 128807-39-6
• Q27247716

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6279	62.79%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6795	67.95%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9439	94.39%
P-glycoprotein inhibitior	-	0.9591	95.91%
P-glycoprotein substrate	-	0.9598	95.98%
CYP3A4 substrate	-	0.7022	70.22%
CYP2C9 substrate	-	0.5957	59.57%
CYP2D6 substrate	-	0.9223	92.23%
CYP3A4 inhibition	-	0.9662	96.62%
CYP2C9 inhibition	-	0.9390	93.90%
CYP2C19 inhibition	-	0.8181	81.81%
CYP2D6 inhibition	-	0.9589	95.89%
CYP1A2 inhibition	-	0.7655	76.55%
CYP2C8 inhibition	-	0.9952	99.52%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8644	86.44%
Carcinogenicity (trinary)	Non-required	0.4397	43.97%
Eye corrosion	+	0.5262	52.62%
Eye irritation	+	0.8965	89.65%
Skin irritation	+	0.5696	56.96%
Skin corrosion	-	0.9043	90.43%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7841	78.41%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.8427	84.27%
skin sensitisation	+	0.6987	69.87%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4504	45.04%
Acute Oral Toxicity (c)	III	0.7585	75.85%
Estrogen receptor binding	-	0.9210	92.10%
Androgen receptor binding	-	0.8238	82.38%
Thyroid receptor binding	-	0.8392	83.92%
Glucocorticoid receptor binding	-	0.8955	89.55%
Aromatase binding	-	0.8471	84.71%
PPAR gamma	-	0.8591	85.91%
Honey bee toxicity	-	0.8560	85.60%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8362	83.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.20%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.83%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	80.72%	94.73%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 86168058
• LOTUS: LTS0181418
• wikiData: Q27247716