(2R)-1-methyl-2-propylpiperidin-1-ium

Details

• Internal ID: 3009a6f2-7165-495f-a711-1ca31eabaf2a
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (2R)-1-methyl-2-propylpiperidin-1-ium
• SMILES (Canonical): CCCC1CCCC[NH+]1C
• SMILES (Isomeric): CCC[C@@H]1CCCC[NH+]1C
• InChI: InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m1/s1
• InChI Key: CUBHREGSQFAWDJ-SECBINFHSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₂₀N+
• Molecular Weight: 142.26 g/mol
• Exact Mass: 142.159574642 g/mol
• Topological Polar Surface Area (TPSA): 4.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 0.85
• H-Bond Acceptor: 0
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8401	84.01%
Caco-2	+	0.9539	95.39%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.9009	90.09%
OATP2B1 inhibitior	-	0.8338	83.38%
OATP1B1 inhibitior	+	0.9636	96.36%
OATP1B3 inhibitior	+	0.9410	94.10%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9378	93.78%
P-glycoprotein inhibitior	-	0.9894	98.94%
P-glycoprotein substrate	-	0.9145	91.45%
CYP3A4 substrate	-	0.6263	62.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4458	44.58%
CYP3A4 inhibition	-	0.9833	98.33%
CYP2C9 inhibition	-	0.9297	92.97%
CYP2C19 inhibition	-	0.9316	93.16%
CYP2D6 inhibition	-	0.8268	82.68%
CYP1A2 inhibition	-	0.7823	78.23%
CYP2C8 inhibition	-	0.9250	92.50%
CYP inhibitory promiscuity	-	0.9870	98.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7310	73.10%
Eye corrosion	+	0.4583	45.83%
Eye irritation	+	0.9837	98.37%
Skin irritation	+	0.5329	53.29%
Skin corrosion	+	0.8284	82.84%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5577	55.77%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5334	53.34%
skin sensitisation	-	0.8988	89.88%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5766	57.66%
Acute Oral Toxicity (c)	III	0.6703	67.03%
Estrogen receptor binding	-	0.9398	93.98%
Androgen receptor binding	-	0.9367	93.67%
Thyroid receptor binding	-	0.8111	81.11%
Glucocorticoid receptor binding	-	0.8969	89.69%
Aromatase binding	-	0.8069	80.69%
PPAR gamma	-	0.9356	93.56%
Honey bee toxicity	-	0.8792	87.92%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.3844	38.44%

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	93.21%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.60%	96.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.88%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.38%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.56%	98.95%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.44%	90.71%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.38%	95.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.44%	95.58%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.34%	92.62%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.02%	95.00%

Plants that contains it

• Balanophora involucrata
• Conium maculatum

Cross-Links

• PubChem: 25203444
• NPASS: NPC71376