2-Methylpropanoate

Details

• Internal ID: 11a91960-ebae-4aa6-896d-e90c33361902
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)[O-]
• SMILES (Isomeric): CC(C)C(=O)[O-]
• InChI: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)/p-1
• InChI Key: KQNPFQTWMSNSAP-UHFFFAOYSA-M
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₇O₂-
• Molecular Weight: 87.10 g/mol
• Exact Mass: 87.044604462 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): -0.61
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• Isobutyrate
• 2-Methylpropionate
• Propanoic acid, 2-methyl-, ion(1-)
• 5711-69-3
• i-butyrate
• iso-Butyrate
• CHEMBL1762641
• Isobutyrat
• isobutric acid
• iPrCO2 anion
• isobutyric acid anion
• CHEBI:48944
• KQNPFQTWMSNSAP-UHFFFAOYSA-M
• DTXSID201295917
• BDBM50340058
• STL483478
• Q27104639

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	-	0.7906	79.06%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6802	68.02%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9714	97.14%
OATP1B3 inhibitior	+	0.9601	96.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9374	93.74%
P-glycoprotein inhibitior	-	0.9898	98.98%
P-glycoprotein substrate	-	0.9944	99.44%
CYP3A4 substrate	-	0.8064	80.64%
CYP2C9 substrate	+	0.6485	64.85%
CYP2D6 substrate	-	0.9029	90.29%
CYP3A4 inhibition	-	0.9858	98.58%
CYP2C9 inhibition	-	0.9295	92.95%
CYP2C19 inhibition	-	0.9757	97.57%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.9050	90.50%
CYP2C8 inhibition	-	0.9990	99.90%
CYP inhibitory promiscuity	-	0.9787	97.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6857	68.57%
Carcinogenicity (trinary)	Non-required	0.7405	74.05%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9764	97.64%
Skin irritation	+	0.8563	85.63%
Skin corrosion	+	0.6185	61.85%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8378	83.78%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.9435	94.35%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.7903	79.03%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6448	64.48%
Acute Oral Toxicity (c)	III	0.6409	64.09%
Estrogen receptor binding	-	0.9542	95.42%
Androgen receptor binding	-	0.9111	91.11%
Thyroid receptor binding	-	0.8931	89.31%
Glucocorticoid receptor binding	-	0.9093	90.93%
Aromatase binding	-	0.9064	90.64%
PPAR gamma	-	0.8702	87.02%
Honey bee toxicity	-	0.9385	93.85%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.4115	41.15%

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	93.01%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.90%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.96%	100.00%

Plants that contains it

• Apium graveolens
• Elsholtzia ciliata
• Morus alba

Cross-Links

• PubChem: 165337
• NPASS: NPC284970