CID 45101965

Details

• Internal ID: 6cd279ec-b41a-46cc-a5f7-c3cb2e2cd8d4
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 6-[(3E,5E)-2-hydroxyocta-3,5-dien-2-yl]-2-methyl-2,3-dihydro-1H-pyridin-4-one
• InChI: InChI=1S/C14H21NO2/c1-4-5-6-7-8-14(3,17)13-10-12(16)9-11(2)15-13/h5-8,10-11,15,17H,4,9H2,1-3H3/b6-5+,8-7+
• InChI Key: BICQIIMUXNNGDO-BSWSSELBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁NO₂
• Molecular Weight: 235.32 g/mol
• Exact Mass: 235.157228913 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.6971	69.71%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4839	48.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8669	86.69%
OATP1B3 inhibitior	+	0.9548	95.48%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8028	80.28%
P-glycoprotein inhibitior	-	0.9628	96.28%
P-glycoprotein substrate	-	0.6863	68.63%
CYP3A4 substrate	-	0.5484	54.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8402	84.02%
CYP3A4 inhibition	-	0.7546	75.46%
CYP2C9 inhibition	-	0.7622	76.22%
CYP2C19 inhibition	-	0.7027	70.27%
CYP2D6 inhibition	-	0.8807	88.07%
CYP1A2 inhibition	-	0.8559	85.59%
CYP2C8 inhibition	-	0.9362	93.62%
CYP inhibitory promiscuity	-	0.7871	78.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5781	57.81%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.9763	97.63%
Skin irritation	-	0.7147	71.47%
Skin corrosion	-	0.7405	74.05%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5612	56.12%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5176	51.76%
skin sensitisation	-	0.7175	71.75%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7370	73.70%
Acute Oral Toxicity (c)	III	0.6768	67.68%
Estrogen receptor binding	-	0.5845	58.45%
Androgen receptor binding	-	0.6095	60.95%
Thyroid receptor binding	-	0.5735	57.35%
Glucocorticoid receptor binding	-	0.5320	53.20%
Aromatase binding	-	0.5177	51.77%
PPAR gamma	-	0.5675	56.75%
Honey bee toxicity	-	0.8419	84.19%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.9176	91.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.07%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.02%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.41%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.21%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.28%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.14%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.84%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	81.69%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45101965
• LOTUS: LTS0149922
• wikiData: Q104936377