Hexanoic 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	9e150aa7-c208-4398-bdc5-e360e35356fd
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
IUPAC Name	hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
InChI Key	FUZZWVXGSFPDMH-UHFFFAOYSA-N
Popularity	5,831 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₂O₂
Molecular Weight	116.16 g/mol
Exact Mass	116.083729621 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	1.90
Atomic LogP (AlogP)	1.65
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	4

Synonyms

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Caproic acid

142-62-1

n-Hexanoic acid

n-Caproic acid

Capronic acid

1-Hexanoic acid

Hexoic acid

Butylacetic acid

Pentylformic acid

n-Hexylic acid

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	+	0.9915	99.15%
Caco-2	+	0.8567	85.67%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5379	53.79%
OATP2B1 inhibitior	-	0.8421	84.21%
OATP1B1 inhibitior	+	0.8641	86.41%
OATP1B3 inhibitior	-	0.2938	29.38%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9453	94.53%
P-glycoprotein inhibitior	-	0.9882	98.82%
P-glycoprotein substrate	-	0.9693	96.93%
CYP3A4 substrate	-	0.7757	77.57%
CYP2C9 substrate	+	0.6720	67.20%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.8977	89.77%
CYP2C19 inhibition	-	0.9474	94.74%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	+	0.8055	80.55%
CYP2C8 inhibition	-	0.9806	98.06%
CYP inhibitory promiscuity	-	0.9587	95.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6835	68.35%
Carcinogenicity (trinary)	Non-required	0.6773	67.73%
Eye corrosion	+	0.9831	98.31%
Eye irritation	+	0.9902	99.02%
Skin irritation	+	0.8754	87.54%
Skin corrosion	+	0.9719	97.19%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8046	80.46%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.7742	77.42%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8961	89.61%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.8226	82.26%
Estrogen receptor binding	-	0.9509	95.09%
Androgen receptor binding	-	0.9132	91.32%
Thyroid receptor binding	-	0.9216	92.16%
Glucocorticoid receptor binding	-	0.9191	91.91%
Aromatase binding	-	0.9131	91.31%
PPAR gamma	-	0.8573	85.73%
Honey bee toxicity	-	0.9981	99.81%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5210	52.10%
Fish aquatic toxicity	+	0.8235	82.35%

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	95.00%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.18%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.02%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.00%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.98%	92.08%
CHEMBL1781	P11387	DNA topoisomerase I	85.68%	97.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.34%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.24%	96.95%

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

Bupleurum chinense

Bupleurum falcatum

Bupleurum scorzonerifolium

Canarium album