CID 101768553

Details

• Internal ID: 21cd410e-d0fa-4b26-9fa2-76172b4e2e31
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
• IUPAC Name: (E,2R)-16-bromohexadec-15-en-3,5-diyne-1,2-diol
• InChI: InChI=1S/C16H23BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-6,8,10,15H2/b14-12+/t16-/m1/s1
• InChI Key: WPDBFRMBTCLQRW-WCRPCQDQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃BrO₂
• Molecular Weight: 327.26 g/mol
• Exact Mass: 326.08814 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9684	96.84%
Caco-2	-	0.6014	60.14%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5935	59.35%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8722	87.22%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8806	88.06%
P-glycoprotein inhibitior	-	0.9352	93.52%
P-glycoprotein substrate	-	0.9050	90.50%
CYP3A4 substrate	-	0.5372	53.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7668	76.68%
CYP3A4 inhibition	-	0.7886	78.86%
CYP2C9 inhibition	-	0.7861	78.61%
CYP2C19 inhibition	-	0.7909	79.09%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.6432	64.32%
CYP2C8 inhibition	-	0.7921	79.21%
CYP inhibitory promiscuity	-	0.8322	83.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6045	60.45%
Carcinogenicity (trinary)	Non-required	0.5592	55.92%
Eye corrosion	+	0.5822	58.22%
Eye irritation	-	0.8226	82.26%
Skin irritation	-	0.5228	52.28%
Skin corrosion	-	0.8050	80.50%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7353	73.53%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6660	66.60%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7321	73.21%
Acute Oral Toxicity (c)	III	0.4942	49.42%
Estrogen receptor binding	+	0.5730	57.30%
Androgen receptor binding	-	0.6084	60.84%
Thyroid receptor binding	+	0.6897	68.97%
Glucocorticoid receptor binding	+	0.5827	58.27%
Aromatase binding	-	0.4933	49.33%
PPAR gamma	+	0.8118	81.18%
Honey bee toxicity	-	0.8044	80.44%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6274	62.74%
Fish aquatic toxicity	-	0.7669	76.69%

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	91.69%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.84%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.63%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.38%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.08%	91.11%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	85.36%	92.95%
CHEMBL2885	P07451	Carbonic anhydrase III	84.45%	87.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.62%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.35%	85.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.23%	96.38%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	81.99%	95.52%
CHEMBL2581	P07339	Cathepsin D	81.37%	98.95%
CHEMBL3587	Q02750	Dual specificity mitogen-activated protein kinase kinase 1	80.16%	97.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101768553
• LOTUS: LTS0203516
• wikiData: Q105309802