Mearsine

Details

• Internal ID: 5c074e7a-58a1-4f0d-9130-ca5b30767153
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: 3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one
• InChI: InChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3
• InChI Key: XWZBTIGBVQYTRB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₃NO
• Molecular Weight: 151.21 g/mol
• Exact Mass: 151.099714038 g/mol
• Topological Polar Surface Area (TPSA): 29.40 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• C10158
• 92446-42-9
• 3,8-dimethyl-2-azabicyclo[2.2.2]oct-2-en-5-one
• AC1L9D5H
• CHEBI:6703
• DTXSID90331890
• Q27107305

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	-	0.5502	55.02%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5491	54.91%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.9500	95.00%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9401	94.01%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.9383	93.83%
CYP3A4 substrate	-	0.5579	55.79%
CYP2C9 substrate	+	0.6006	60.06%
CYP2D6 substrate	-	0.8085	80.85%
CYP3A4 inhibition	-	0.9555	95.55%
CYP2C9 inhibition	-	0.9345	93.45%
CYP2C19 inhibition	-	0.8786	87.86%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.8248	82.48%
CYP2C8 inhibition	-	0.9639	96.39%
CYP inhibitory promiscuity	-	0.9640	96.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7610	76.10%
Carcinogenicity (trinary)	Non-required	0.6442	64.42%
Eye corrosion	-	0.8914	89.14%
Eye irritation	+	0.8890	88.90%
Skin irritation	-	0.5844	58.44%
Skin corrosion	-	0.5908	59.08%
Ames mutagenesis	-	0.8154	81.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8236	82.36%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.6812	68.12%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7374	73.74%
Acute Oral Toxicity (c)	III	0.7435	74.35%
Estrogen receptor binding	-	0.8585	85.85%
Androgen receptor binding	-	0.6417	64.17%
Thyroid receptor binding	-	0.7955	79.55%
Glucocorticoid receptor binding	-	0.7482	74.82%
Aromatase binding	-	0.7197	71.97%
PPAR gamma	-	0.7918	79.18%
Honey bee toxicity	-	0.8692	86.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	-	0.9063	90.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.56%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.52%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.95%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.59%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.58%	97.09%

Plants that contains it

• Peripentadenia mearsii

Cross-Links

• PubChem: 442648
• LOTUS: LTS0007353
• wikiData: Q27107305