1,1-Dimethyl-2-propylpiperidin-1-ium

Details

• Internal ID: 9d14c812-244f-49e8-ad43-f8a27d017b8a
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 1,1-dimethyl-2-propylpiperidin-1-ium
• SMILES (Canonical): CCCC1CCCC[N+]1(C)C
• SMILES (Isomeric): CCCC1CCCC[N+]1(C)C
• InChI: InChI=1S/C10H22N/c1-4-7-10-8-5-6-9-11(10,2)3/h10H,4-9H2,1-3H3/q+1
• InChI Key: DUMHGORTMDIJNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₂N+
• Molecular Weight: 156.29 g/mol
• Exact Mass: 156.175224706 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 1,1-dimethyl-2-propylpiperidinium

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9170	91.70%
Caco-2	+	0.9780	97.80%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.3882	38.82%
OATP2B1 inhibitior	-	0.8389	83.89%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.9569	95.69%
P-glycoprotein inhibitior	-	0.9721	97.21%
P-glycoprotein substrate	-	0.8916	89.16%
CYP3A4 substrate	-	0.6305	63.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6715	67.15%
CYP3A4 inhibition	-	0.9872	98.72%
CYP2C9 inhibition	-	0.9345	93.45%
CYP2C19 inhibition	-	0.8642	86.42%
CYP2D6 inhibition	-	0.8545	85.45%
CYP1A2 inhibition	-	0.8420	84.20%
CYP2C8 inhibition	-	0.9048	90.48%
CYP inhibitory promiscuity	-	0.9753	97.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6962	69.62%
Eye corrosion	-	0.7526	75.26%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.5408	54.08%
Skin corrosion	+	0.8482	84.82%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4734	47.34%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5459	54.59%
skin sensitisation	-	0.8907	89.07%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7294	72.94%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8126	81.26%
Acute Oral Toxicity (c)	III	0.5969	59.69%
Estrogen receptor binding	-	0.9140	91.40%
Androgen receptor binding	-	0.7828	78.28%
Thyroid receptor binding	-	0.8263	82.63%
Glucocorticoid receptor binding	-	0.8636	86.36%
Aromatase binding	-	0.7606	76.06%
PPAR gamma	-	0.8583	85.83%
Honey bee toxicity	-	0.9638	96.38%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7320	73.20%

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	96.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.87%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.86%	96.38%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.10%	95.17%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.67%	90.71%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.15%	95.27%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.55%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.10%	95.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.00%	99.18%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.74%	97.50%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.56%	98.57%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 5316883
• NPASS: NPC154318