Hachijodine A

Details

• Internal ID: 5f3ba058-2463-4016-86bd-7ad2ab766e57
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: N-methoxy-12-pyridin-3-yldodecan-1-amine
• InChI: InChI=1S/C18H32N2O/c1-21-20-16-11-9-7-5-3-2-4-6-8-10-13-18-14-12-15-19-17-18/h12,14-15,17,20H,2-11,13,16H2,1H3
• InChI Key: UHYBQKKGFAMJFK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂N₂O
• Molecular Weight: 292.50 g/mol
• Exact Mass: 292.251463648 g/mol
• Topological Polar Surface Area (TPSA): 34.20 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.68
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

• CHEMBL497091

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9829	98.29%
Caco-2	+	0.7165	71.65%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5184	51.84%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.6456	64.56%
P-glycoprotein inhibitior	-	0.8374	83.74%
P-glycoprotein substrate	+	0.5601	56.01%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.6943	69.43%
CYP3A4 inhibition	-	0.6200	62.00%
CYP2C9 inhibition	-	0.7352	73.52%
CYP2C19 inhibition	-	0.6530	65.30%
CYP2D6 inhibition	-	0.6839	68.39%
CYP1A2 inhibition	-	0.5529	55.29%
CYP2C8 inhibition	+	0.6302	63.02%
CYP inhibitory promiscuity	-	0.8626	86.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.6009	60.09%
Eye corrosion	-	0.9167	91.67%
Eye irritation	-	0.7920	79.20%
Skin irritation	-	0.5738	57.38%
Skin corrosion	-	0.7369	73.69%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9275	92.75%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7783	77.83%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5719	57.19%
Acute Oral Toxicity (c)	III	0.6575	65.75%
Estrogen receptor binding	+	0.7008	70.08%
Androgen receptor binding	-	0.8826	88.26%
Thyroid receptor binding	+	0.7991	79.91%
Glucocorticoid receptor binding	-	0.7498	74.98%
Aromatase binding	-	0.5417	54.17%
PPAR gamma	+	0.7041	70.41%
Honey bee toxicity	-	0.8912	89.12%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.8720	87.20%

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	96.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.17%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.04%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	92.08%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.24%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.50%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.18%	99.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.14%	93.81%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.76%	90.24%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.81%	85.31%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.64%	85.30%
CHEMBL226	P30542	Adenosine A1 receptor	83.15%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	82.58%	97.79%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.89%	92.88%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.87%	95.50%
CHEMBL2535	P11166	Glucose transporter	80.80%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.66%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10062944
• LOTUS: LTS0187247
• wikiData: Q105273163