(4R,4aS,7R,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one

Details

• Internal ID: af6c3648-213b-47e6-9cf6-4772c37c339b
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: (4R,4aS,7R,7aR)-2,4,7-trimethyl-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-one
• SMILES (Canonical): CC1CN(CC2C1CC(=O)C2C)C
• SMILES (Isomeric): C[C@H]1CN(C[C@@H]2[C@H]1CC(=O)[C@@H]2C)C
• InChI: InChI=1S/C11H19NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h7-10H,4-6H2,1-3H3/t7-,8+,9-,10-/m0/s1
• InChI Key: QLZHMPAVGNWQMF-JXUBOQSCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO
• Molecular Weight: 181.27 g/mol
• Exact Mass: 181.146664230 g/mol
• Topological Polar Surface Area (TPSA): 20.30 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9463	94.63%
Caco-2	+	0.7864	78.64%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.6125	61.25%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.9722	97.22%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9573	95.73%
P-glycoprotein inhibitior	-	0.9469	94.69%
P-glycoprotein substrate	-	0.8328	83.28%
CYP3A4 substrate	-	0.5479	54.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5142	51.42%
CYP3A4 inhibition	-	0.9524	95.24%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.9023	90.23%
CYP2D6 inhibition	-	0.7503	75.03%
CYP1A2 inhibition	-	0.7307	73.07%
CYP2C8 inhibition	-	0.9952	99.52%
CYP inhibitory promiscuity	-	0.9696	96.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6472	64.72%
Eye corrosion	-	0.9413	94.13%
Eye irritation	+	0.6451	64.51%
Skin irritation	-	0.5608	56.08%
Skin corrosion	-	0.6082	60.82%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4813	48.13%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.8023	80.23%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4656	46.56%
Acute Oral Toxicity (c)	III	0.6804	68.04%
Estrogen receptor binding	-	0.9042	90.42%
Androgen receptor binding	-	0.5177	51.77%
Thyroid receptor binding	-	0.8290	82.90%
Glucocorticoid receptor binding	-	0.8610	86.10%
Aromatase binding	-	0.7874	78.74%
PPAR gamma	-	0.9132	91.32%
Honey bee toxicity	-	0.9059	90.59%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	-	0.7712	77.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.19%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	85.45%	95.62%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.42%	86.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.08%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.30%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.09%	96.77%

Plants that contains it

• Kopsia pauciflora

Cross-Links

• PubChem: 162938007
• LOTUS: LTS0016857
• wikiData: Q105223847