(114C)hexanoic acid

Details

• Internal ID: 0c7c5667-8411-4ed9-83fa-12b69cc90327
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (114C)hexanoic acid
• SMILES (Canonical): CCCCCC(=O)O
• SMILES (Isomeric): CCCCC[14C](=O)O
• InChI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/i6+2
• InChI Key: FUZZWVXGSFPDMH-ZQBYOMGUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 118.15 g/mol
• Exact Mass: 118.08697161 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5379	53.79%
OATP2B1 inhibitior	-	0.8421	84.21%
OATP1B1 inhibitior	+	0.9276	92.76%
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	-	0.9260	92.60%
CYP3A4 substrate	-	0.6872	68.72%
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	-	0.9711	97.11%
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	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8046	80.46%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5848	58.48%
skin sensitisation	+	0.7742	77.42%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.8961	89.61%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5482	54.82%
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	-	0.9775	97.75%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5873	58.73%
Fish aquatic toxicity	+	0.8235	82.35%

Targets

Proven Targets:

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

• Aloe vera
• Artemisia capillaris
• Clematis chinensis
• Cocos nucifera
• Hippophae rhamnoides
• Houttuynia cordata
• Rehmannia glutinosa
• Trichosanthes kirilowii
• Trichosanthes rosthornii

Cross-Links

• PubChem: 10419159
• NPASS: NPC124318