Hachijodine F

Details

• Internal ID: 0f0ae957-0213-4211-a7d2-9b73c03b7ea9
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: N-methyl-N-(14-pyridin-3-yltetradec-9-ynyl)hydroxylamine
• InChI: InChI=1S/C20H32N2O/c1-22(23)18-13-11-9-7-5-3-2-4-6-8-10-12-15-20-16-14-17-21-19-20/h14,16-17,19,23H,2-3,5,7-13,15,18H2,1H3
• InChI Key: USKLJJAATAWJPP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂N₂O
• Molecular Weight: 316.50 g/mol
• Exact Mass: 316.251463648 g/mol
• Topological Polar Surface Area (TPSA): 36.40 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

• CHEMBL501067

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9076	90.76%
Caco-2	+	0.5303	53.03%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4262	42.62%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.6623	66.23%
P-glycoprotein inhibitior	-	0.7941	79.41%
P-glycoprotein substrate	-	0.6549	65.49%
CYP3A4 substrate	+	0.5579	55.79%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.7179	71.79%
CYP3A4 inhibition	+	0.7072	70.72%
CYP2C9 inhibition	-	0.7456	74.56%
CYP2C19 inhibition	-	0.6962	69.62%
CYP2D6 inhibition	-	0.7708	77.08%
CYP1A2 inhibition	-	0.6411	64.11%
CYP2C8 inhibition	-	0.6121	61.21%
CYP inhibitory promiscuity	-	0.9535	95.35%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5618	56.18%
Eye corrosion	-	0.9465	94.65%
Eye irritation	-	0.7691	76.91%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.7261	72.61%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9177	91.77%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.7911	79.11%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7522	75.22%
Acute Oral Toxicity (c)	III	0.6320	63.20%
Estrogen receptor binding	+	0.6793	67.93%
Androgen receptor binding	-	0.8325	83.25%
Thyroid receptor binding	+	0.6863	68.63%
Glucocorticoid receptor binding	-	0.5617	56.17%
Aromatase binding	-	0.5670	56.70%
PPAR gamma	+	0.7316	73.16%
Honey bee toxicity	-	0.9237	92.37%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5553	55.53%
Fish aquatic toxicity	-	0.7604	76.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.18%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.04%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.84%	94.73%
CHEMBL2885	P07451	Carbonic anhydrase III	86.82%	87.45%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.58%	93.81%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.72%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	83.66%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	83.47%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.32%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.92%	93.65%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.55%	96.25%
CHEMBL255	P29275	Adenosine A2b receptor	81.42%	98.59%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.36%	92.95%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.26%	96.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.16%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10448484
• LOTUS: LTS0013474
• wikiData: Q105278254