2-Pentyl propionate

Details

• Internal ID: cc126bcc-5e4a-4777-8de3-175688f37d9a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: pentan-2-yl propanoate
• SMILES (Canonical): CCCC(C)OC(=O)CC
• SMILES (Isomeric): CCCC(C)OC(=O)CC
• InChI: InChI=1S/C8H16O2/c1-4-6-7(3)10-8(9)5-2/h7H,4-6H2,1-3H3
• InChI Key: IPVKBEOJURLVER-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 144.21 g/mol
• Exact Mass: 144.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 1-Methylbutyl propionate
• 2-Pentyl propionate
• 54004-43-2
• 2-Pentanol propanoate
• 1-Methylbutyl propionate #
• SCHEMBL880131
• DTXSID20334652
• IPVKBEOJURLVER-UHFFFAOYSA-N
• Propanoic acid, 1-methylbutyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8836	88.36%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4904	49.04%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9550	95.50%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9343	93.43%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.9234	92.34%
CYP3A4 substrate	-	0.6540	65.40%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9613	96.13%
CYP2C9 inhibition	-	0.9146	91.46%
CYP2C19 inhibition	-	0.9123	91.23%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.5628	56.28%
CYP2C8 inhibition	-	0.9842	98.42%
CYP inhibitory promiscuity	-	0.8729	87.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.6579	65.79%
Eye corrosion	+	0.9680	96.80%
Eye irritation	+	0.9732	97.32%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6575	65.75%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5427	54.27%
skin sensitisation	+	0.7365	73.65%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.5928	59.28%
Acute Oral Toxicity (c)	III	0.8904	89.04%
Estrogen receptor binding	-	0.9460	94.60%
Androgen receptor binding	-	0.8946	89.46%
Thyroid receptor binding	-	0.8754	87.54%
Glucocorticoid receptor binding	-	0.9436	94.36%
Aromatase binding	-	0.9011	90.11%
PPAR gamma	-	0.9081	90.81%
Honey bee toxicity	-	0.9563	95.63%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.7651	76.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.66%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.37%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.69%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.85%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.10%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.71%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.32%	82.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.89%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.86%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.29%	96.47%

Plants that contains it

• Elsholtzia ciliata
• Mosla chinensis

Cross-Links

• PubChem: 521483
• NPASS: NPC273744