9,23-Dimethyl-30-oxa-11,25-diazapentacyclo[20.6.2.17,11.025,29.015,31]hentriacontan-8-one

Details

• Internal ID: 85efbf29-253f-4ea0-801c-738d04e1fc88
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: 9,23-dimethyl-30-oxa-11,25-diazapentacyclo[20.6.2.17,11.025,29.015,31]hentriacontan-8-one
• InChI: InChI=1S/C30H52N2O2/c1-22-20-32-19-11-15-25-13-7-5-8-16-26-28-24(14-10-18-31(28)21-23(2)29(26)33)12-6-3-4-9-17-27(22)34-30(25)32/h22-28,30H,3-21H2,1-2H3
• InChI Key: HFTPLJWCJPDUEF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₂N₂O₂
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.40287891 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.28
• H-Bond Acceptor: 4
• 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	+	0.9824	98.24%
Caco-2	+	0.5308	53.08%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4472	44.72%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7253	72.53%
P-glycoprotein inhibitior	-	0.5887	58.87%
P-glycoprotein substrate	-	0.7361	73.61%
CYP3A4 substrate	+	0.5964	59.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4058	40.58%
CYP3A4 inhibition	-	0.8821	88.21%
CYP2C9 inhibition	-	0.9342	93.42%
CYP2C19 inhibition	-	0.7190	71.90%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.7912	79.12%
CYP2C8 inhibition	-	0.8749	87.49%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5884	58.84%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.7687	76.87%
Skin irritation	-	0.7423	74.23%
Skin corrosion	-	0.8992	89.92%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6778	67.78%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.7901	79.01%
skin sensitisation	-	0.8414	84.14%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6547	65.47%
Acute Oral Toxicity (c)	III	0.6746	67.46%
Estrogen receptor binding	+	0.5850	58.50%
Androgen receptor binding	+	0.6472	64.72%
Thyroid receptor binding	-	0.5933	59.33%
Glucocorticoid receptor binding	-	0.6024	60.24%
Aromatase binding	-	0.5698	56.98%
PPAR gamma	-	0.6613	66.13%
Honey bee toxicity	-	0.8777	87.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	-	0.7087	70.87%

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	95.59%	97.25%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	95.22%	94.78%
CHEMBL2581	P07339	Cathepsin D	93.42%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.28%	83.82%
CHEMBL3012	Q13946	Phosphodiesterase 7A	90.71%	99.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.62%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	87.96%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.89%	97.09%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	85.66%	95.27%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.52%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.02%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.84%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.44%	92.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.10%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14379080
• LOTUS: LTS0004637
• wikiData: Q105027537