N-[(2S)-4-amino-2-hydroxybutyl]-N-(3-aminopropyl)-16-hydroxyhexadecanamide

Details

• Internal ID: 28e09fdb-7183-4659-b69d-e93abb2bfb30
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: N-[(2S)-4-amino-2-hydroxybutyl]-N-(3-aminopropyl)-16-hydroxyhexadecanamide
• InChI: InChI=1S/C23H49N3O3/c24-17-14-19-26(21-22(28)16-18-25)23(29)15-12-10-8-6-4-2-1-3-5-7-9-11-13-20-27/h22,27-28H,1-21,24-25H2/t22-/m0/s1
• InChI Key: VNNWJNTUCUGZEE-QFIPXVFZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₉N₃O₃
• Molecular Weight: 415.70 g/mol
• Exact Mass: 415.37739243 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7052	70.52%
Caco-2	-	0.8138	81.38%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5636	56.36%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9085	90.85%
P-glycoprotein inhibitior	-	0.7294	72.94%
P-glycoprotein substrate	-	0.7138	71.38%
CYP3A4 substrate	+	0.5227	52.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7464	74.64%
CYP3A4 inhibition	-	0.9504	95.04%
CYP2C9 inhibition	-	0.9354	93.54%
CYP2C19 inhibition	-	0.8920	89.20%
CYP2D6 inhibition	-	0.9055	90.55%
CYP1A2 inhibition	-	0.8769	87.69%
CYP2C8 inhibition	-	0.9637	96.37%
CYP inhibitory promiscuity	-	0.9530	95.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6639	66.39%
Eye corrosion	-	0.8883	88.83%
Eye irritation	-	0.7289	72.89%
Skin irritation	-	0.8017	80.17%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5986	59.86%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6598	65.98%
skin sensitisation	-	0.9202	92.02%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6440	64.40%
Acute Oral Toxicity (c)	III	0.4785	47.85%
Estrogen receptor binding	-	0.6340	63.40%
Androgen receptor binding	-	0.6642	66.42%
Thyroid receptor binding	+	0.5683	56.83%
Glucocorticoid receptor binding	+	0.5452	54.52%
Aromatase binding	-	0.6092	60.92%
PPAR gamma	+	0.5942	59.42%
Honey bee toxicity	-	0.8956	89.56%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7445	74.45%
Fish aquatic toxicity	-	0.9827	98.27%

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	98.02%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	97.29%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.85%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.58%	95.17%
CHEMBL4581	P52732	Kinesin-like protein 1	91.93%	93.18%
CHEMBL2885	P07451	Carbonic anhydrase III	88.68%	87.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.95%	98.75%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.98%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.37%	94.45%
CHEMBL2514	O95665	Neurotensin receptor 2	80.89%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.82%	90.71%
CHEMBL1829	O15379	Histone deacetylase 3	80.59%	95.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.14%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.07%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10251297
• LOTUS: LTS0254057
• wikiData: Q105289758