Dqhmitdfluthsw-uhfffaoysa-

Details

• Internal ID: c0086174-41b0-49cb-bc03-4d7587f98e56
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 1-[3-(4-methyl-6-oxocyclohexen-1-yl)propyl]pyrrolidin-2-one
• SMILES (Canonical): CC1CC=C(C(=O)C1)CCCN2CCCC2=O
• SMILES (Isomeric): CC1CC=C(C(=O)C1)CCCN2CCCC2=O
• InChI: InChI=1S/C14H21NO2/c1-11-6-7-12(13(16)10-11)4-2-8-15-9-3-5-14(15)17/h7,11H,2-6,8-10H2,1H3
• InChI Key: DQHMITDFLUTHSW-UHFFFAOYSA-N
• Popularity: 0 references 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): 37.40 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• InChI=1/C14H21NO2/c1-11-6-7-12(13(16)10-11)4-2-8-15-9-3-5-14(15)17/h7,11H,2-6,8-10H2,1H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8291	82.91%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7028	70.28%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.6254	62.54%
P-glycoprotein inhibitior	-	0.9365	93.65%
P-glycoprotein substrate	-	0.7179	71.79%
CYP3A4 substrate	+	0.5274	52.74%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.9004	90.04%
CYP3A4 inhibition	-	0.8695	86.95%
CYP2C9 inhibition	-	0.5113	51.13%
CYP2C19 inhibition	+	0.7128	71.28%
CYP2D6 inhibition	-	0.8833	88.33%
CYP1A2 inhibition	-	0.6081	60.81%
CYP2C8 inhibition	-	0.9565	95.65%
CYP inhibitory promiscuity	-	0.6715	67.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5149	51.49%
Eye corrosion	-	0.9658	96.58%
Eye irritation	-	0.7314	73.14%
Skin irritation	-	0.6790	67.90%
Skin corrosion	-	0.7946	79.46%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4426	44.26%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6354	63.54%
skin sensitisation	-	0.8844	88.44%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7316	73.16%
Acute Oral Toxicity (c)	III	0.7024	70.24%
Estrogen receptor binding	-	0.9171	91.71%
Androgen receptor binding	-	0.6456	64.56%
Thyroid receptor binding	-	0.6802	68.02%
Glucocorticoid receptor binding	-	0.7061	70.61%
Aromatase binding	-	0.7993	79.93%
PPAR gamma	-	0.7467	74.67%
Honey bee toxicity	-	0.9367	93.67%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.5356	53.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.19%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.68%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.21%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.18%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.37%	97.25%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.03%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.54%	95.89%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.28%	86.00%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 21575206
• LOTUS: LTS0192329
• wikiData: Q104986945