4-(2-Chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

Details

• Internal ID: 21a55a1d-747c-447a-b364-d5670f7ffca1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 4-(2-chloroethyl)-1-(1-hydroxy-2-methylpropyl)-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
• InChI: InChI=1S/C12H18ClNO4/c1-6(2)8(15)12-10(17)18-11(12,3)7(4-5-13)9(16)14-12/h6-8,15H,4-5H2,1-3H3,(H,14,16)
• InChI Key: ISOLNHGTJDCQNQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈ClNO₄
• Molecular Weight: 275.73 g/mol
• Exact Mass: 275.0924357 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.43
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5836	58.36%
Caco-2	-	0.6235	62.35%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5913	59.13%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9060	90.60%
OATP1B3 inhibitior	+	0.9316	93.16%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9600	96.00%
P-glycoprotein inhibitior	-	0.9193	91.93%
P-glycoprotein substrate	-	0.7295	72.95%
CYP3A4 substrate	+	0.5431	54.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8262	82.62%
CYP3A4 inhibition	-	0.9024	90.24%
CYP2C9 inhibition	-	0.8256	82.56%
CYP2C19 inhibition	-	0.8000	80.00%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.8428	84.28%
CYP2C8 inhibition	-	0.8696	86.96%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7944	79.44%
Carcinogenicity (trinary)	Non-required	0.5364	53.64%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9922	99.22%
Skin irritation	-	0.7532	75.32%
Skin corrosion	-	0.8896	88.96%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7230	72.30%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.8251	82.51%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7968	79.68%
Acute Oral Toxicity (c)	III	0.5611	56.11%
Estrogen receptor binding	+	0.6180	61.80%
Androgen receptor binding	+	0.6923	69.23%
Thyroid receptor binding	-	0.4937	49.37%
Glucocorticoid receptor binding	-	0.5531	55.31%
Aromatase binding	-	0.7671	76.71%
PPAR gamma	-	0.7159	71.59%
Honey bee toxicity	-	0.8528	85.28%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.6651	66.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.69%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.47%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.55%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.17%	96.47%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.14%	85.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.43%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.55%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	84.10%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.33%	90.08%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.08%	89.34%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	81.04%	93.85%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.88%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72771140
• LOTUS: LTS0184578
• wikiData: Q105119673