4-Hydroxy-2,4,7-trimethyl-1,3,7,7a-tetrahydrocyclopenta[c]pyridin-6-one

Details

• Internal ID: 2e1b8064-65a7-43b8-8276-a7e1e3947534
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 4-hydroxy-2,4,7-trimethyl-1,3,7,7a-tetrahydrocyclopenta[c]pyridin-6-one
• SMILES (Canonical): CC1C2CN(CC(C2=CC1=O)(C)O)C
• SMILES (Isomeric): CC1C2CN(CC(C2=CC1=O)(C)O)C
• InChI: InChI=1S/C11H17NO2/c1-7-8-5-12(3)6-11(2,14)9(8)4-10(7)13/h4,7-8,14H,5-6H2,1-3H3
• InChI Key: HSCGGKMCCLYDMN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₂
• Molecular Weight: 195.26 g/mol
• Exact Mass: 195.125928785 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.44
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9500	95.00%
Caco-2	+	0.8452	84.52%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.4765	47.65%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9419	94.19%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9678	96.78%
P-glycoprotein inhibitior	-	0.9599	95.99%
P-glycoprotein substrate	-	0.7890	78.90%
CYP3A4 substrate	+	0.5368	53.68%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7894	78.94%
CYP3A4 inhibition	-	0.9391	93.91%
CYP2C9 inhibition	-	0.8629	86.29%
CYP2C19 inhibition	-	0.8445	84.45%
CYP2D6 inhibition	-	0.7435	74.35%
CYP1A2 inhibition	-	0.7541	75.41%
CYP2C8 inhibition	-	0.9894	98.94%
CYP inhibitory promiscuity	-	0.9358	93.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5348	53.48%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9593	95.93%
Skin irritation	-	0.6658	66.58%
Skin corrosion	-	0.8187	81.87%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4765	47.65%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6982	69.82%
skin sensitisation	-	0.7842	78.42%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6449	64.49%
Acute Oral Toxicity (c)	III	0.6025	60.25%
Estrogen receptor binding	-	0.7901	79.01%
Androgen receptor binding	-	0.5854	58.54%
Thyroid receptor binding	-	0.7016	70.16%
Glucocorticoid receptor binding	-	0.7234	72.34%
Aromatase binding	-	0.7700	77.00%
PPAR gamma	-	0.8564	85.64%
Honey bee toxicity	-	0.9667	96.67%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.7545	75.45%

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	97.89%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	95.13%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.93%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.34%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.79%	95.56%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.71%	94.78%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.64%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.71%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.06%	90.71%

Plants that contains it

• Tecoma stans

Cross-Links

• PubChem: 101413762
• LOTUS: LTS0060410
• wikiData: Q105031575