2-Methylvaleric acid

Details

• Internal ID: 7690f1ac-cd4b-4bc0-bbc5-a8e62a7d49fd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
• IUPAC Name: 2-methylpentanoic acid
• SMILES (Canonical): CCCC(C)C(=O)O
• SMILES (Isomeric): CCCC(C)C(=O)O
• InChI: InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChI Key: OVBFMEVBMNZIBR-UHFFFAOYSA-N
• Popularity: 180 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 116.16 g/mol
• Exact Mass: 116.083729621 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 2-METHYLVALERIC ACID
• 97-61-0
• Pentanoic acid, 2-methyl-
• 2-Pentanecarboxylic acid
• Valeric acid, 2-methyl-
• Methylpropylacetic acid
• 2-methyl valeric acid
• alpha-Methylvaleric acid
• FEMA No. 2754
• Kyselina 2-methylvalerova
• 22160-39-0
• 2-methyl-pentanoic acid
• 2-Methyl-n-valeric acid
• .alpha.-Methylvaleric acid
• DTXSID9021633
• 26A19CG6J9
• NSC-8406
• Pentanoic acid, methyl-
• Kyselina 2-methylvalerova [Czech]
• NSC 8406
• EINECS 202-594-9
• 2-METHYLVALERICACID
• BRN 1720655
• UNII-26A19CG6J9
• AI3-26042
• 27936-41-0
• (2S)-2-methylpentanoate
• EC 202-594-9
• n-C3H7CH(CH3)COOH
• racemic 2-methylvaleric acid
• 2-Methylvaleric acid, 98%
• 4-02-00-00942 (Beilstein Handbook Reference)
• SCHEMBL148477
• (+/-)-2-Methylvaleric acid
• DTXCID401633
• (+/-)-2-methylpentanoic acid
• (2RS)-2-Methylpentanoic Acid
• CHEMBL1204680
• WLN: QVY3 & 1
• FEMA 2754
• DL-2-METHYLPENTANOIC ACID
• NSC8406
• CHEBI:167644
• 2-METHYLVALERIC ACID [FHFI]
• Tox21_200935
• LMFA01020074
• MFCD00002671
• s3314
• 2-METHYLPENTANOIC ACID [FCC]
• (+-)-2-METHYLPENTANOIC ACID
• AKOS000120958
• AKOS016843863
• CS-W011232
• HY-W010516
• SB47595
• CAS-97-61-0
• NCGC00248880-01
• NCGC00258489-01
• LS-13176
• PD144384
• 2-Methylpentanoic acid, >=98%, FCC, FG
• FT-0613070
• M0610
• EN300-20163
• D78086
• VALPROIC ACID IMPURITY L [EP IMPURITY]
• A845729
• W-100103
• Q27254086
• Z104477112

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	-	0.5435	54.35%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5880	58.80%
OATP2B1 inhibitior	-	0.8091	80.91%
OATP1B1 inhibitior	+	0.9413	94.13%
OATP1B3 inhibitior	+	0.8818	88.18%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9507	95.07%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.9734	97.34%
CYP3A4 substrate	-	0.8069	80.69%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9676	96.76%
CYP2C9 inhibition	-	0.8488	84.88%
CYP2C19 inhibition	-	0.9400	94.00%
CYP2D6 inhibition	-	0.9402	94.02%
CYP1A2 inhibition	-	0.5890	58.90%
CYP2C8 inhibition	-	0.9975	99.75%
CYP inhibitory promiscuity	-	0.9491	94.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5715	57.15%
Carcinogenicity (trinary)	Non-required	0.6729	67.29%
Eye corrosion	+	0.9914	99.14%
Eye irritation	+	0.9034	90.34%
Skin irritation	+	0.5807	58.07%
Skin corrosion	+	0.9798	97.98%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8037	80.37%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6073	60.73%
skin sensitisation	+	0.8553	85.53%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5619	56.19%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4505	45.05%
Acute Oral Toxicity (c)	III	0.8516	85.16%
Estrogen receptor binding	-	0.9383	93.83%
Androgen receptor binding	-	0.8901	89.01%
Thyroid receptor binding	-	0.9163	91.63%
Glucocorticoid receptor binding	-	0.9609	96.09%
Aromatase binding	-	0.9157	91.57%
PPAR gamma	-	0.8686	86.86%
Honey bee toxicity	-	0.9857	98.57%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.8249	82.49%

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	94.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.79%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	92.90%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	92.43%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.42%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.03%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.90%	96.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.52%	96.47%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.80%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.57%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.48%	97.25%

Plants that contains it

• Pelargonium graveolens

Cross-Links

• PubChem: 7341
• LOTUS: LTS0063828
• wikiData: Q27254086