Heptyl propionate

Details

• Internal ID: e6711cfe-5c27-44ce-b928-2539d6f67220
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: heptyl propanoate
• SMILES (Canonical): CCCCCCCOC(=O)CC
• SMILES (Isomeric): CCCCCCCOC(=O)CC
• InChI: InChI=1S/C10H20O2/c1-3-5-6-7-8-9-12-10(11)4-2/h3-9H2,1-2H3
• InChI Key: BGYICJVBGZQOCY-UHFFFAOYSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• HEPTYL PROPIONATE
• n-Heptyl propionate
• 2216-81-1
• Propanoic acid, heptyl ester
• Propionic acid, heptyl ester
• EINECS 218-698-2
• AI3-21504
• Heptylpropionate
• propanoic acid heptyl ester
• SCHEMBL1471551
• DTXSID00176693
• BGYICJVBGZQOCY-UHFFFAOYSA-N
• ENT 21504
• AKOS006239512
• Q3407512

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9541	95.41%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8404	84.04%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9171	91.71%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7951	79.51%
P-glycoprotein inhibitior	-	0.9686	96.86%
P-glycoprotein substrate	-	0.9474	94.74%
CYP3A4 substrate	-	0.5791	57.91%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.9513	95.13%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8359	83.59%
CYP inhibitory promiscuity	-	0.8517	85.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.6625	66.25%
Eye corrosion	+	0.9870	98.70%
Eye irritation	+	0.9786	97.86%
Skin irritation	-	0.6447	64.47%
Skin corrosion	-	0.9941	99.41%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6938	69.38%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5592	55.92%
skin sensitisation	+	0.7184	71.84%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5885	58.85%
Acute Oral Toxicity (c)	III	0.8356	83.56%
Estrogen receptor binding	-	0.9034	90.34%
Androgen receptor binding	-	0.8148	81.48%
Thyroid receptor binding	-	0.8778	87.78%
Glucocorticoid receptor binding	-	0.8724	87.24%
Aromatase binding	-	0.8571	85.71%
PPAR gamma	-	0.7406	74.06%
Honey bee toxicity	-	0.9906	99.06%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6906	69.06%
Fish aquatic toxicity	+	0.9484	94.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.65%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.33%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.61%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.30%	92.08%
CHEMBL2885	P07451	Carbonic anhydrase III	88.01%	87.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.54%	96.95%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	86.35%	90.24%
CHEMBL2581	P07339	Cathepsin D	85.69%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.48%	97.25%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.84%	80.78%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.41%	91.81%
CHEMBL230	P35354	Cyclooxygenase-2	82.02%	89.63%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.96%	94.33%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 16670
• NPASS: NPC304494