14-Methyl-1,4-diazapentacyclo[7.7.1.02,12.03,8.011,16]heptadec-3(8)-en-5-one

Details

• Internal ID: 1759d9bc-767b-4fb4-ae42-c793e15de1b1
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 14-methyl-1,4-diazapentacyclo[7.7.1.02,12.03,8.011,16]heptadec-3(8)-en-5-one
• InChI: InChI=1S/C16H22N2O/c1-8-4-12-11-6-9-7-18(13(11)5-8)16(12)15-10(9)2-3-14(19)17-15/h8-9,11-13,16H,2-7H2,1H3,(H,17,19)
• InChI Key: AFNXZZYYOWKUAH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂N₂O
• Molecular Weight: 258.36 g/mol
• Exact Mass: 258.173213330 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 2
• 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	+	0.9964	99.64%
Caco-2	+	0.8478	84.78%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5983	59.83%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.8409	84.09%
OCT2 inhibitior	+	0.6178	61.78%
BSEP inhibitior	-	0.7587	75.87%
P-glycoprotein inhibitior	-	0.8975	89.75%
P-glycoprotein substrate	-	0.6532	65.32%
CYP3A4 substrate	+	0.5728	57.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3831	38.31%
CYP3A4 inhibition	-	0.7664	76.64%
CYP2C9 inhibition	-	0.7750	77.50%
CYP2C19 inhibition	-	0.7168	71.68%
CYP2D6 inhibition	-	0.7756	77.56%
CYP1A2 inhibition	-	0.7292	72.92%
CYP2C8 inhibition	-	0.9385	93.85%
CYP inhibitory promiscuity	-	0.6113	61.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6243	62.43%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.9772	97.72%
Skin irritation	-	0.7654	76.54%
Skin corrosion	-	0.9123	91.23%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4231	42.31%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8646	86.46%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5322	53.22%
Acute Oral Toxicity (c)	III	0.6589	65.89%
Estrogen receptor binding	-	0.6277	62.77%
Androgen receptor binding	+	0.6496	64.96%
Thyroid receptor binding	+	0.5145	51.45%
Glucocorticoid receptor binding	+	0.5572	55.72%
Aromatase binding	-	0.6131	61.31%
PPAR gamma	-	0.5675	56.75%
Honey bee toxicity	-	0.7661	76.61%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.6531	65.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.44%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.99%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.62%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.32%	82.69%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.41%	94.78%
CHEMBL3045	P05771	Protein kinase C beta	83.60%	97.63%
CHEMBL1902	P62942	FK506-binding protein 1A	83.51%	97.05%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.13%	94.66%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.88%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.11%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.25%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73225495
• LOTUS: LTS0164664
• wikiData: Q104911365