N-Acetylhystrine

Details

• Internal ID: 111842ff-465c-48aa-b2f0-520a8204e2bb
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 1-[5-(2,3,4,5-tetrahydropyridin-6-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
• SMILES (Canonical): CC(=O)N1CCCC(=C1)C2=NCCCC2
• SMILES (Isomeric): CC(=O)N1CCCC(=C1)C2=NCCCC2
• InChI: InChI=1S/C12H18N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9H,2-8H2,1H3
• InChI Key: VGALILHZAQZXRB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₂O
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.141913202 g/mol
• Topological Polar Surface Area (TPSA): 32.70 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 52195-93-4
• 2,3'-Bipyridine, 1'-acetyl-1',3,4,4',5,5',6,6'-octahydro-
• DTXSID90200219
• VGALILHZAQZXRB-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9576	95.76%
Caco-2	+	0.9095	90.95%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6519	65.19%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9617	96.17%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7879	78.79%
P-glycoprotein inhibitior	-	0.9635	96.35%
P-glycoprotein substrate	-	0.8140	81.40%
CYP3A4 substrate	-	0.5494	54.94%
CYP2C9 substrate	-	0.6281	62.81%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.9106	91.06%
CYP2C9 inhibition	-	0.6798	67.98%
CYP2C19 inhibition	+	0.5122	51.22%
CYP2D6 inhibition	-	0.8908	89.08%
CYP1A2 inhibition	-	0.6203	62.03%
CYP2C8 inhibition	-	0.9566	95.66%
CYP inhibitory promiscuity	-	0.5378	53.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5745	57.45%
Eye corrosion	-	0.9356	93.56%
Eye irritation	+	0.7236	72.36%
Skin irritation	-	0.6410	64.10%
Skin corrosion	-	0.7716	77.16%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4855	48.55%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5428	54.28%
skin sensitisation	-	0.8328	83.28%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7142	71.42%
Acute Oral Toxicity (c)	III	0.5640	56.40%
Estrogen receptor binding	-	0.8751	87.51%
Androgen receptor binding	-	0.7780	77.80%
Thyroid receptor binding	-	0.7432	74.32%
Glucocorticoid receptor binding	-	0.5151	51.51%
Aromatase binding	-	0.7303	73.03%
PPAR gamma	-	0.6160	61.60%
Honey bee toxicity	-	0.9290	92.90%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.7482	74.82%

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	97.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.58%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.22%	93.10%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	88.04%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.17%	86.33%

Plants that contains it

• Dichilus strictus
• Lupinus formosus

Cross-Links

• PubChem: 93270
• LOTUS: LTS0058499
• wikiData: Q83073281