Valeric acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	af271fb7-4a87-4a2c-af21-4b6f9f926f81
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids
IUPAC Name	pentanoic acid
SMILES (Canonical)	CCCCC(=O)O
SMILES (Isomeric)	CCCCC(=O)O
InChI	InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
InChI Key	NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Popularity	4,234 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₁₀O₂
Molecular Weight	102.13 g/mol
Exact Mass	102.068079557 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	1.40
Atomic LogP (AlogP)	1.26
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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PENTANOIC ACID

n-Valeric acid

109-52-4

n-Pentanoic acid

Valerianic acid

1-Butanecarboxylic acid

Propylacetic acid

Butanecarboxylic acid

pentoic acid

Kyselina valerova

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.8387	83.87%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5484	54.84%
OATP2B1 inhibitior	-	0.8297	82.97%
OATP1B1 inhibitior	+	0.8589	85.89%
OATP1B3 inhibitior	+	0.8221	82.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9386	93.86%
P-glycoprotein inhibitior	-	0.9844	98.44%
P-glycoprotein substrate	-	0.9792	97.92%
CYP3A4 substrate	-	0.7780	77.80%
CYP2C9 substrate	+	0.6720	67.20%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.9653	96.53%
CYP2C9 inhibition	-	0.9059	90.59%
CYP2C19 inhibition	-	0.9396	93.96%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	+	0.7049	70.49%
CYP2C8 inhibition	-	0.9820	98.20%
CYP inhibitory promiscuity	-	0.9713	97.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6335	63.35%
Carcinogenicity (trinary)	Non-required	0.7112	71.12%
Eye corrosion	+	0.9897	98.97%
Eye irritation	+	0.9827	98.27%
Skin irritation	+	0.9139	91.39%
Skin corrosion	+	1.0000	100.00%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8152	81.52%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5251	52.51%
skin sensitisation	+	0.6633	66.33%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.8372	83.72%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5585	55.85%
Acute Oral Toxicity (c)	III	0.7732	77.32%
Estrogen receptor binding	-	0.9546	95.46%
Androgen receptor binding	-	0.9307	93.07%
Thyroid receptor binding	-	0.9277	92.77%
Glucocorticoid receptor binding	-	0.9417	94.17%
Aromatase binding	-	0.9159	91.59%
PPAR gamma	-	0.8563	85.63%
Honey bee toxicity	-	0.9982	99.82%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.6532	65.32%
Fish aquatic toxicity	-	0.4301	43.01%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.20%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	84.45%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.32%	96.95%
CHEMBL1781	P11387	DNA topoisomerase I	81.88%	97.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.02%	92.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Artemisia xerophytica

Capsicum annuum

Eschweilera coriacea