CID 53435003

Details

• Internal ID: 7ef63a21-d943-4d2a-8797-e428e2de4268
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: tetradecanoic acid
• InChI: InChI=1S/2C14H28O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2*2-13H2,1H3,(H,15,16)
• InChI Key: ZTUXEFFFLOVXQE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₅₆O₄
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.41786026 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 9.54
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9293	92.93%
Caco-2	+	0.7798	77.98%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8065	80.65%
OATP2B1 inhibitior	-	0.8443	84.43%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7280	72.80%
P-glycoprotein inhibitior	-	0.9016	90.16%
P-glycoprotein substrate	-	0.9647	96.47%
CYP3A4 substrate	-	0.7568	75.68%
CYP2C9 substrate	+	0.6720	67.20%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.8983	89.83%
CYP2C9 inhibition	-	0.9251	92.51%
CYP2C19 inhibition	-	0.9664	96.64%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.6228	62.28%
CYP2C8 inhibition	-	0.9749	97.49%
CYP inhibitory promiscuity	-	0.9804	98.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7815	78.15%
Carcinogenicity (trinary)	Non-required	0.7791	77.91%
Eye corrosion	+	0.4625	46.25%
Eye irritation	+	0.9801	98.01%
Skin irritation	-	0.9238	92.38%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4845	48.45%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.8203	82.03%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8060	80.60%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5720	57.20%
Acute Oral Toxicity (c)	III	0.7283	72.83%
Estrogen receptor binding	-	0.8255	82.55%
Androgen receptor binding	-	0.8719	87.19%
Thyroid receptor binding	+	0.5694	56.94%
Glucocorticoid receptor binding	-	0.7530	75.30%
Aromatase binding	-	0.8000	80.00%
PPAR gamma	+	0.7588	75.88%
Honey bee toxicity	-	0.9981	99.81%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.7410	74.10%
Fish aquatic toxicity	+	0.9780	97.80%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	930 nM	IC50	via Super-PRED
CHEMBL3674	Q01469	Fatty acid binding protein epidermal	802 nM	Kd	via Super-PRED
CHEMBL4422	O14842	Free fatty acid receptor 1	758.58 nM	EC50	via Super-PRED
CHEMBL3714079	Q9NQS5	G-protein coupled receptor 84	108 nM	Ki	via Super-PRED
CHEMBL4523454	Q9H255	Olfactory receptor 51E2	9.8 nM	EC50	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	0.9 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.07%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.88%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	90.73%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	86.82%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.84%	85.94%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.80%	92.26%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.86%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	82.40%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.24%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53435003
• NPASS: NPC96146