CID 5326436

Details

• Internal ID: 9754150f-c020-407c-bc76-8ef0c0d8eefb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: hexadecanoic acid
• SMILES (Canonical): CC[CH-]C[CH-]C[CH-]CCCCCCCCC(=O)O
• SMILES (Isomeric): CC[CH-]C[CH-]C[CH-]CCCCCCCCC(=O)O
• InChI: InChI=1S/C16H29O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h3,5,7H,2,4,6,8-15H2,1H3,(H,17,18)/q-3
• InChI Key: XBUPCLXNEIRAEX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₉O₂-₃
• Molecular Weight: 253.40 g/mol
• Exact Mass: 253.216755164 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 4.99
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	+	0.7107	71.07%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5658	56.58%
OATP2B1 inhibitior	-	0.8483	84.83%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.8177	81.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5744	57.44%
P-glycoprotein inhibitior	-	0.9326	93.26%
P-glycoprotein substrate	-	0.8943	89.43%
CYP3A4 substrate	-	0.6256	62.56%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.9724	97.24%
CYP2C9 inhibition	-	0.8311	83.11%
CYP2C19 inhibition	-	0.9462	94.62%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	+	0.6477	64.77%
CYP2C8 inhibition	-	0.9389	93.89%
CYP inhibitory promiscuity	-	0.9712	97.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6735	67.35%
Carcinogenicity (trinary)	Non-required	0.7321	73.21%
Eye corrosion	+	0.9680	96.80%
Eye irritation	+	0.9875	98.75%
Skin irritation	+	0.7117	71.17%
Skin corrosion	+	0.6897	68.97%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4645	46.45%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5462	54.62%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.6453	64.53%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5984	59.84%
Acute Oral Toxicity (c)	III	0.5540	55.40%
Estrogen receptor binding	-	0.9172	91.72%
Androgen receptor binding	-	0.8774	87.74%
Thyroid receptor binding	+	0.5449	54.49%
Glucocorticoid receptor binding	-	0.8554	85.54%
Aromatase binding	-	0.8847	88.47%
PPAR gamma	+	0.7544	75.44%
Honey bee toxicity	-	0.9864	98.64%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7743	77.43%

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	96.53%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.96%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	89.58%	92.26%
CHEMBL1781	P11387	DNA topoisomerase I	83.34%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.09%	96.95%

Plants that contains it

• Angelica sinensis
• Asarum sieboldii
• Campsis grandiflora
• Cnidium monnieri
• Conioselinum anthriscoides
• Ephedra sinica
• Eupatorium fortunei
• Meconopsis punicea
• Panax ginseng
• Panax quinquefolius

Cross-Links

• PubChem: 5326436
• NPASS: NPC92656