Microdiplactone

Details

• Internal ID: b4170982-387a-4b58-8ba4-8ab4ee66eecf
• Taxonomy: Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines
• IUPAC Name: 3,4-dipropyl-1,4-oxazepan-7-one
• SMILES (Canonical): CCCC1COC(=O)CCN1CCC
• SMILES (Isomeric): CCCC1COC(=O)CCN1CCC
• InChI: InChI=1S/C11H21NO2/c1-3-5-10-9-14-11(13)6-8-12(10)7-4-2/h10H,3-9H2,1-2H3
• InChI Key: RAKAYJBOINMECV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO₂
• Molecular Weight: 199.29 g/mol
• Exact Mass: 199.157228913 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• CHEBI:68286
• 3,4-dipropyl-1,4-oxazepan-7-one
• Q27136780

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9383	93.83%
Caco-2	+	0.9450	94.50%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6584	65.84%
OATP2B1 inhibitior	-	0.8380	83.80%
OATP1B1 inhibitior	+	0.9531	95.31%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8013	80.13%
P-glycoprotein inhibitior	-	0.9698	96.98%
P-glycoprotein substrate	-	0.7125	71.25%
CYP3A4 substrate	-	0.5709	57.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6605	66.05%
CYP3A4 inhibition	-	0.8683	86.83%
CYP2C9 inhibition	-	0.9301	93.01%
CYP2C19 inhibition	-	0.7467	74.67%
CYP2D6 inhibition	-	0.8239	82.39%
CYP1A2 inhibition	-	0.7313	73.13%
CYP2C8 inhibition	-	0.9902	99.02%
CYP inhibitory promiscuity	-	0.9743	97.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5182	51.82%
Eye corrosion	-	0.8884	88.84%
Eye irritation	+	0.7370	73.70%
Skin irritation	-	0.7507	75.07%
Skin corrosion	-	0.8502	85.02%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5245	52.45%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7262	72.62%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6214	62.14%
Acute Oral Toxicity (c)	III	0.6009	60.09%
Estrogen receptor binding	-	0.9243	92.43%
Androgen receptor binding	-	0.8956	89.56%
Thyroid receptor binding	-	0.7922	79.22%
Glucocorticoid receptor binding	-	0.8995	89.95%
Aromatase binding	-	0.8236	82.36%
PPAR gamma	-	0.8839	88.39%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.6697	66.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	88.08%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.81%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.16%	96.77%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.01%	98.46%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.05%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.13%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52937073
• LOTUS: LTS0189990
• wikiData: Q27136780