1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione

Details

• Internal ID: b8ee32f7-7ab0-43b9-a4c9-99e684469771
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
• IUPAC Name: 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldecane-1,3-dione
• InChI: InChI=1S/C16H29NO3/c1-3-4-5-6-7-10-15(19)13(2)16(20)17-11-8-9-14(17)12-18/h13-14,18H,3-12H2,1-2H3
• InChI Key: QFHBLKBGYAASBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₉NO₃
• Molecular Weight: 283.41 g/mol
• Exact Mass: 283.21474379 g/mol
• Topological Polar Surface Area (TPSA): 57.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9547	95.47%
Caco-2	+	0.7076	70.76%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6789	67.89%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.9275	92.75%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7291	72.91%
BSEP inhibitior	-	0.7090	70.90%
P-glycoprotein inhibitior	-	0.9222	92.22%
P-glycoprotein substrate	-	0.5644	56.44%
CYP3A4 substrate	-	0.5703	57.03%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.8899	88.99%
CYP2C9 inhibition	-	0.8594	85.94%
CYP2C19 inhibition	-	0.8318	83.18%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	-	0.8711	87.11%
CYP2C8 inhibition	-	0.9281	92.81%
CYP inhibitory promiscuity	-	0.8581	85.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6181	61.81%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.7194	71.94%
Skin irritation	-	0.8150	81.50%
Skin corrosion	-	0.8946	89.46%
Ames mutagenesis	-	0.8837	88.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7067	70.67%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.6121	61.21%
skin sensitisation	-	0.9068	90.68%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.6234	62.34%
Acute Oral Toxicity (c)	III	0.7109	71.09%
Estrogen receptor binding	+	0.5819	58.19%
Androgen receptor binding	-	0.5488	54.88%
Thyroid receptor binding	-	0.5834	58.34%
Glucocorticoid receptor binding	+	0.5604	56.04%
Aromatase binding	-	0.8086	80.86%
PPAR gamma	-	0.6117	61.17%
Honey bee toxicity	-	0.9821	98.21%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6535	65.35%
Fish aquatic toxicity	-	0.5526	55.26%

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	98.10%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.68%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.72%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.47%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.28%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.10%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.85%	98.75%
CHEMBL4072	P07858	Cathepsin B	91.48%	93.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.97%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.64%	99.18%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.06%	98.33%
CHEMBL5255	O00206	Toll-like receptor 4	89.35%	92.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.15%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.15%	97.29%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.65%	97.47%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.60%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.79%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.44%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.11%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.06%	95.50%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	85.85%	96.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.67%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.37%	91.19%
CHEMBL237	P41145	Kappa opioid receptor	85.26%	98.10%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.11%	90.24%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	84.77%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.05%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	83.85%	90.17%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.82%	98.46%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.27%	96.61%
CHEMBL2514	O95665	Neurotensin receptor 2	83.04%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.02%	94.33%
CHEMBL220	P22303	Acetylcholinesterase	82.18%	94.45%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.94%	92.12%
CHEMBL268	P43235	Cathepsin K	81.16%	96.85%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.45%	94.00%
CHEMBL3837	P07711	Cathepsin L	80.28%	96.61%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.07%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72790381
• LOTUS: LTS0068244
• wikiData: Q104195761