14-Bromopentadecanoic acid

Details

• Internal ID: 13384bb1-6f7c-4589-b74f-c40a2f00081c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 14-bromopentadecanoic acid
• SMILES (Canonical): CC(CCCCCCCCCCCCC(=O)O)Br
• SMILES (Isomeric): CC(CCCCCCCCCCCCC(=O)O)Br
• InChI: InChI=1S/C15H29BrO2/c1-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15(17)18/h14H,2-13H2,1H3,(H,17,18)
• InChI Key: WRTRWKSMUPMRHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₉BrO₂
• Molecular Weight: 321.29 g/mol
• Exact Mass: 320.13509 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.54
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

• Pentadecanoic acid, 14-bromo-
• 74685-41-9
• 14-Bromopentadecanoic acid #
• SCHEMBL23829849
• DTXSID80337669
• WRTRWKSMUPMRHR-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.6111	61.11%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6408	64.08%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.8215	82.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5322	53.22%
P-glycoprotein inhibitior	-	0.9270	92.70%
P-glycoprotein substrate	-	0.9491	94.91%
CYP3A4 substrate	-	0.6696	66.96%
CYP2C9 substrate	+	0.6464	64.64%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.9210	92.10%
CYP2C9 inhibition	-	0.8421	84.21%
CYP2C19 inhibition	-	0.9343	93.43%
CYP2D6 inhibition	-	0.9437	94.37%
CYP1A2 inhibition	+	0.6133	61.33%
CYP2C8 inhibition	-	0.9959	99.59%
CYP inhibitory promiscuity	-	0.9739	97.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6614	66.14%
Carcinogenicity (trinary)	Non-required	0.6187	61.87%
Eye corrosion	+	0.9497	94.97%
Eye irritation	+	0.8594	85.94%
Skin irritation	+	0.6607	66.07%
Skin corrosion	+	0.6146	61.46%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5682	56.82%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.8993	89.93%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.5191	51.91%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6219	62.19%
Acute Oral Toxicity (c)	III	0.7315	73.15%
Estrogen receptor binding	-	0.7958	79.58%
Androgen receptor binding	-	0.8706	87.06%
Thyroid receptor binding	+	0.7220	72.20%
Glucocorticoid receptor binding	-	0.5969	59.69%
Aromatase binding	-	0.8195	81.95%
PPAR gamma	+	0.7459	74.59%
Honey bee toxicity	-	0.9804	98.04%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9456	94.56%

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	96.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.25%	92.26%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.64%	95.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.18%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.56%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.98%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.91%	96.47%
CHEMBL4040	P28482	MAP kinase ERK2	81.02%	83.82%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.48%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.26%	100.00%

Plants that contains it

• Nelumbo nucifera

Cross-Links

• PubChem: 543912
• NPASS: NPC152339