Propanoic acid 2-methylhexyl ester

Details

• Internal ID: de9c468d-cd51-496b-a4c0-c443524314ad
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 2-methylhexyl propanoate
• SMILES (Canonical): CCCCC(C)COC(=O)CC
• SMILES (Isomeric): CCCCC(C)COC(=O)CC
• InChI: InChI=1S/C10H20O2/c1-4-6-7-9(3)8-12-10(11)5-2/h9H,4-8H2,1-3H3
• InChI Key: PNRJMOBQZXQTGB-UHFFFAOYSA-N
• Popularity: 2 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): 2.77
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• Propanoic acid 2-methylhexyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.9337	93.37%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5769	57.69%
OATP2B1 inhibitior	-	0.8346	83.46%
OATP1B1 inhibitior	+	0.9331	93.31%
OATP1B3 inhibitior	+	0.9211	92.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8609	86.09%
P-glycoprotein inhibitior	-	0.9676	96.76%
P-glycoprotein substrate	-	0.8479	84.79%
CYP3A4 substrate	-	0.5825	58.25%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9452	94.52%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9236	92.36%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.5826	58.26%
CYP2C8 inhibition	-	0.9686	96.86%
CYP inhibitory promiscuity	-	0.8455	84.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.6434	64.34%
Eye corrosion	+	0.9710	97.10%
Eye irritation	+	0.9530	95.30%
Skin irritation	-	0.7057	70.57%
Skin corrosion	-	0.9939	99.39%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6416	64.16%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5802	58.02%
skin sensitisation	+	0.5819	58.19%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.5915	59.15%
Acute Oral Toxicity (c)	III	0.9006	90.06%
Estrogen receptor binding	-	0.8872	88.72%
Androgen receptor binding	-	0.8935	89.35%
Thyroid receptor binding	-	0.8586	85.86%
Glucocorticoid receptor binding	-	0.9032	90.32%
Aromatase binding	-	0.8815	88.15%
PPAR gamma	-	0.8466	84.66%
Honey bee toxicity	-	0.9836	98.36%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9437	94.37%

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	95.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.60%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.14%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.01%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.71%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.72%	96.95%
CHEMBL1907	P15144	Aminopeptidase N	86.69%	93.31%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.24%	97.21%
CHEMBL2885	P07451	Carbonic anhydrase III	85.54%	87.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.10%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.30%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	83.14%	98.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.71%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.07%	94.45%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.03%	95.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.94%	82.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.81%	92.86%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 14933483
• NPASS: NPC30028