(1S,4R,7S,8S)-7-[(2R)-butan-2-yl]-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione

Details

• Internal ID: 46e9df61-2fb6-48b2-96de-0c541434fc5d
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,4R,7S,8S)-7-[(2R)-butan-2-yl]-4-hydroxy-1-methyl-9,10-dioxa-6-azatricyclo[5.2.1.04,8]decane-3,5-dione
• InChI: InChI=1S/C12H17NO5/c1-4-6(2)12-8-11(16,9(15)13-12)7(14)5-10(3,17-8)18-12/h6,8,16H,4-5H2,1-3H3,(H,13,15)/t6-,8+,10+,11+,12+/m1/s1
• InChI Key: KZYRZXGZPHCPCN-INTSTFLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₅
• Molecular Weight: 255.27 g/mol
• Exact Mass: 255.11067264 g/mol
• Topological Polar Surface Area (TPSA): 84.90 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.31
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6132	61.32%
Caco-2	-	0.6315	63.15%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4420	44.20%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9091	90.91%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9532	95.32%
P-glycoprotein inhibitior	-	0.9046	90.46%
P-glycoprotein substrate	-	0.7641	76.41%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.6340	63.40%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	-	0.9342	93.42%
CYP2C9 inhibition	-	0.9169	91.69%
CYP2C19 inhibition	-	0.9134	91.34%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.9148	91.48%
CYP2C8 inhibition	-	0.9161	91.61%
CYP inhibitory promiscuity	-	0.9292	92.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5863	58.63%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9670	96.70%
Skin irritation	-	0.7733	77.33%
Skin corrosion	-	0.9205	92.05%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7569	75.69%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5221	52.21%
skin sensitisation	-	0.8419	84.19%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6459	64.59%
Acute Oral Toxicity (c)	III	0.4716	47.16%
Estrogen receptor binding	+	0.7520	75.20%
Androgen receptor binding	-	0.5401	54.01%
Thyroid receptor binding	+	0.6267	62.67%
Glucocorticoid receptor binding	-	0.6050	60.50%
Aromatase binding	+	0.5536	55.36%
PPAR gamma	-	0.5845	58.45%
Honey bee toxicity	-	0.9182	91.82%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.6922	69.22%

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	95.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.34%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.03%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.56%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.49%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.29%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	86.17%	98.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.35%	93.04%
CHEMBL2996	Q05655	Protein kinase C delta	80.62%	97.79%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.18%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.16%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104823
• LOTUS: LTS0038173
• wikiData: Q105032305