Isocaproic acid

Details

• Internal ID: 96316f23-13c0-4562-a66c-a4e815548743
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
• IUPAC Name: 4-methylpentanoic acid
• InChI: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChI Key: FGKJLKRYENPLQH-UHFFFAOYSA-N
• Popularity: 570 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: 1.40
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 4-Methylvaleric acid
• Isocaproic acid
• 646-07-1
• Isohexanoic acid
• Pentanoic acid, 4-methyl-
• Isobutylacetic acid
• 4-methyl-pentanoic acid
• Valeric acid, 4-methyl-
• 4-METHYL VALERIC ACID
• 4-Methyl-n-valeric acid
• 4,4-Dimethylbutanoic acid
• Isohexoic acid
• FEMA No. 3463
• 3-Methylbutane-1-carboxylic acid
• NSC 4126
• 4-methyl-Valeric acid
• MFCD00002803
• 4G4U8JA28T
• 4-Methylpentanoic acid-1-13C
• CHEBI:74903
• NSC-4126
• Isohexanoate
• Isohexoate
• 4-METHYLPENTANOIC-D11 ACID
• 4-Methylvalerate
• 4-methyl-Valerate
• 4-methyl-pentanoate
• 4-methyl-n-valerate
• ISOBUTYLACETATE
• 4,4-Dimethylbutanoate
• 4MV
• 344298-98-2
• EINECS 211-464-0
• BRN 1741912
• UNII-4G4U8JA28T
• AI3-04161
• iso-caproic acid
• Isocaproic acid, 98%
• 4-methyl pentanoic acid
• 4,4-dimethylbutyric acid
• bmse000625
• 4-METHYLPENTANOICACID
• SCHEMBL25603
• 4-Methylvaleric acid, 99%
• 4-02-00-00944 (Beilstein Handbook Reference)
• Butyl2,4-dichlorophenoxyacetate
• WLN: QV2Y1&1
• CHEMBL1230308
• DTXSID8060951
• NSC4126
• HMS1732H05
• LMFA01020076
• 4-METHYLPENTANOIC ACID [FCC]
• 4-METHYLPENTANOIC ACID [FHFI]
• AKOS000121502
• CS-W016598
• DB03993
• HY-W015882
• 4-Methylvaleric Acid (Isocaproic Acid)
• LS-13180
• SY001693
• 4-Methylpentanoic acid, >=98%, FCC, FG
• FT-0619146
• M0457
• M0750
• S6278
• EN300-16604
• C21399
• J-515800
• Q19597905
• Z56347204
• InChI=1/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.5381	53.81%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6676	66.76%
OATP2B1 inhibitior	-	0.8310	83.10%
OATP1B1 inhibitior	+	0.9489	94.89%
OATP1B3 inhibitior	+	0.9146	91.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9503	95.03%
P-glycoprotein inhibitior	-	0.9813	98.13%
P-glycoprotein substrate	-	0.9779	97.79%
CYP3A4 substrate	-	0.7549	75.49%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9819	98.19%
CYP2C9 inhibition	-	0.9498	94.98%
CYP2C19 inhibition	-	0.9718	97.18%
CYP2D6 inhibition	-	0.9577	95.77%
CYP1A2 inhibition	-	0.6446	64.46%
CYP2C8 inhibition	-	0.9988	99.88%
CYP inhibitory promiscuity	-	0.9896	98.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5515	55.15%
Carcinogenicity (trinary)	Non-required	0.7758	77.58%
Eye corrosion	+	0.9913	99.13%
Eye irritation	+	0.9871	98.71%
Skin irritation	+	0.8134	81.34%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8002	80.02%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6628	66.28%
skin sensitisation	+	0.7313	73.13%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.7203	72.03%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6706	67.06%
Acute Oral Toxicity (c)	III	0.8057	80.57%
Estrogen receptor binding	-	0.9507	95.07%
Androgen receptor binding	-	0.9354	93.54%
Thyroid receptor binding	-	0.9124	91.24%
Glucocorticoid receptor binding	-	0.9404	94.04%
Aromatase binding	-	0.9317	93.17%
PPAR gamma	-	0.8963	89.63%
Honey bee toxicity	-	0.9832	98.32%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.4686	46.86%

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	95.27%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.95%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.85%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.76%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.81%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.00%	93.56%

Plants that contains it

• Amorphophallus elatus
• Capsicum annuum
• Pelargonium graveolens

Cross-Links

• PubChem: 12587
• LOTUS: LTS0050086
• wikiData: Q19597905