ethyl (3S)-1-methylpiperidine-3-carboxylate

Details

• Internal ID: 2a81837a-516f-4393-a517-09a710574a4e
• Taxonomy: Organoheterocyclic compounds > Piperidines > Piperidinecarboxylic acids and derivatives > Piperidinecarboxylic acids
• IUPAC Name: ethyl (3S)-1-methylpiperidine-3-carboxylate
• InChI: InChI=1S/C9H17NO2/c1-3-12-9(11)8-5-4-6-10(2)7-8/h8H,3-7H2,1-2H3/t8-/m0/s1
• InChI Key: VFJJNMLPRDRTCO-QMMMGPOBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₇NO₂
• Molecular Weight: 171.24 g/mol
• Exact Mass: 171.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 1568154-06-2
• SCHEMBL12310224
• AKOS019910088
• ethyl(3S)-1-methylpiperidine-3-carboxylate
• EN300-395622

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9601	96.01%
Caco-2	+	0.9030	90.30%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5640	56.40%
OATP2B1 inhibitior	-	0.8280	82.80%
OATP1B1 inhibitior	+	0.9616	96.16%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.9157	91.57%
P-glycoprotein inhibitior	-	0.9811	98.11%
P-glycoprotein substrate	-	0.8994	89.94%
CYP3A4 substrate	+	0.5110	51.10%
CYP2C9 substrate	-	0.8245	82.45%
CYP2D6 substrate	-	0.6786	67.86%
CYP3A4 inhibition	-	0.9747	97.47%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	-	0.9514	95.14%
CYP2D6 inhibition	-	0.6908	69.08%
CYP1A2 inhibition	-	0.6468	64.68%
CYP2C8 inhibition	-	0.9898	98.98%
CYP inhibitory promiscuity	-	0.9359	93.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6294	62.94%
Eye corrosion	-	0.8074	80.74%
Eye irritation	+	0.7682	76.82%
Skin irritation	-	0.5694	56.94%
Skin corrosion	-	0.6966	69.66%
Ames mutagenesis	-	0.7754	77.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6204	62.04%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6281	62.81%
skin sensitisation	-	0.7095	70.95%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7382	73.82%
Acute Oral Toxicity (c)	III	0.7130	71.30%
Estrogen receptor binding	-	0.9117	91.17%
Androgen receptor binding	-	0.8623	86.23%
Thyroid receptor binding	-	0.8611	86.11%
Glucocorticoid receptor binding	-	0.8959	89.59%
Aromatase binding	-	0.8858	88.58%
PPAR gamma	-	0.8936	89.36%
Honey bee toxicity	-	0.9670	96.70%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	-	0.5000	50.00%

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	94.49%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.24%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL274	P51681	C-C chemokine receptor type 5	89.85%	98.77%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.91%	97.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.56%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.74%	93.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.68%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.61%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.51%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.41%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.19%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.13%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.50%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.21%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.59%	93.04%

Plants that contains it

• Areca catechu

Cross-Links

• PubChem: 736035
• LOTUS: LTS0123043
• wikiData: Q105285326