C18H23BrO2

Details

• Internal ID: 7cf4f697-561b-4632-aa71-335fae2fc311
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (9E,17E)-18-bromooctadeca-9,17-dien-5,7-diynoic acid
• InChI: InChI=1S/C18H23BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,15,17H,3,5,7,9,11-14,16H2,(H,20,21)/b2-1+,17-15+
• InChI Key: CJVPQXWIBONARO-UUUWWEMDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₃BrO₂
• Molecular Weight: 351.30 g/mol
• Exact Mass: 350.08814 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• C18H23BrO2
• BDBM50478564

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	-	0.6378	63.78%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5312	53.12%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.7965	79.65%
OATP1B3 inhibitior	+	0.8820	88.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8884	88.84%
P-glycoprotein inhibitior	-	0.8164	81.64%
P-glycoprotein substrate	-	0.9189	91.89%
CYP3A4 substrate	-	0.5173	51.73%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.8500	85.00%
CYP2C9 inhibition	-	0.6592	65.92%
CYP2C19 inhibition	-	0.9225	92.25%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	+	0.5930	59.30%
CYP2C8 inhibition	-	0.7284	72.84%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6214	62.14%
Carcinogenicity (trinary)	Non-required	0.4377	43.77%
Eye corrosion	+	0.9367	93.67%
Eye irritation	-	0.6147	61.47%
Skin irritation	+	0.7092	70.92%
Skin corrosion	-	0.5321	53.21%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6888	68.88%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6448	64.48%
skin sensitisation	+	0.9139	91.39%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.7641	76.41%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6810	68.10%
Acute Oral Toxicity (c)	III	0.5693	56.93%
Estrogen receptor binding	+	0.5919	59.19%
Androgen receptor binding	-	0.7058	70.58%
Thyroid receptor binding	+	0.6064	60.64%
Glucocorticoid receptor binding	+	0.5894	58.94%
Aromatase binding	-	0.5271	52.71%
PPAR gamma	+	0.8052	80.52%
Honey bee toxicity	-	0.8965	89.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8459	84.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.06%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	94.70%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.57%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	91.08%	97.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.68%	96.38%
CHEMBL2581	P07339	Cathepsin D	85.34%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.62%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.38%	91.11%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.81%	92.26%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.08%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10089285
• LOTUS: LTS0029319
• wikiData: Q104961753