2-(111C)methylbutanoic acid

Details

• Internal ID: e84e3f45-7147-4255-bc08-5f323e596f63
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
• IUPAC Name: 2-(111C)methylbutanoic acid
• SMILES (Canonical): CCC(C)C(=O)O
• SMILES (Isomeric): CCC([11CH3])C(=O)O
• InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/i2-1
• InChI Key: WLAMNBDJUVNPJU-JVVVGQRLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O₂
• Molecular Weight: 101.13 g/mol
• Exact Mass: 101.0795122 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	-	0.5979	59.79%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6156	61.56%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9108	91.08%
P-glycoprotein inhibitior	-	0.9885	98.85%
P-glycoprotein substrate	-	0.9834	98.34%
CYP3A4 substrate	-	0.8363	83.63%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9763	97.63%
CYP2C9 inhibition	-	0.9082	90.82%
CYP2C19 inhibition	-	0.9721	97.21%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	-	0.9963	99.63%
CYP inhibitory promiscuity	-	0.9809	98.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6158	61.58%
Carcinogenicity (trinary)	Non-required	0.6228	62.28%
Eye corrosion	+	0.9828	98.28%
Eye irritation	+	0.9653	96.53%
Skin irritation	+	0.7764	77.64%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8261	82.61%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6574	65.74%
skin sensitisation	+	0.6004	60.04%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7007	70.07%
Acute Oral Toxicity (c)	III	0.8714	87.14%
Estrogen receptor binding	-	0.9374	93.74%
Androgen receptor binding	-	0.9054	90.54%
Thyroid receptor binding	-	0.9192	91.92%
Glucocorticoid receptor binding	-	0.9397	93.97%
Aromatase binding	-	0.9073	90.73%
PPAR gamma	-	0.9064	90.64%
Honey bee toxicity	-	0.9885	98.85%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	+	0.7188	71.88%

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	94.15%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.69%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	87.69%	83.82%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.26%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.79%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.55%	93.56%

Plants that contains it

• Lonicera japonica
• Prunus mume

Cross-Links

• PubChem: 450639
• NPASS: NPC82107