1-[6-(2-Hydroxypentyl)-1-methylpiperidin-2-yl]pentan-2-ol

Details

• Internal ID: 1ca32415-7648-47d5-97d8-826bb805842a
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 1-[6-(2-hydroxypentyl)-1-methylpiperidin-2-yl]pentan-2-ol
• SMILES (Canonical): CCCC(CC1CCCC(N1C)CC(CCC)O)O
• SMILES (Isomeric): CCCC(CC1CCCC(N1C)CC(CCC)O)O
• InChI: InChI=1S/C16H33NO2/c1-4-7-15(18)11-13-9-6-10-14(17(13)3)12-16(19)8-5-2/h13-16,18-19H,4-12H2,1-3H3
• InChI Key: BEHRYCYNRCQBOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₃NO₂
• Molecular Weight: 271.44 g/mol
• Exact Mass: 271.251129295 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.94
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9593	95.93%
Caco-2	+	0.8134	81.34%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5250	52.50%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9569	95.69%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8462	84.62%
P-glycoprotein inhibitior	-	0.9155	91.55%
P-glycoprotein substrate	-	0.8229	82.29%
CYP3A4 substrate	-	0.6590	65.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6299	62.99%
CYP3A4 inhibition	-	0.9007	90.07%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.8974	89.74%
CYP2D6 inhibition	-	0.6073	60.73%
CYP1A2 inhibition	-	0.5290	52.90%
CYP2C8 inhibition	-	0.9908	99.08%
CYP inhibitory promiscuity	-	0.9548	95.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6578	65.78%
Eye corrosion	-	0.9358	93.58%
Eye irritation	-	0.6068	60.68%
Skin irritation	-	0.7072	70.72%
Skin corrosion	-	0.6955	69.55%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5514	55.14%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5335	53.35%
skin sensitisation	-	0.8308	83.08%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7929	79.29%
Acute Oral Toxicity (c)	III	0.7138	71.38%
Estrogen receptor binding	-	0.4869	48.69%
Androgen receptor binding	-	0.8342	83.42%
Thyroid receptor binding	+	0.6482	64.82%
Glucocorticoid receptor binding	-	0.6540	65.40%
Aromatase binding	-	0.7123	71.23%
PPAR gamma	-	0.6504	65.04%
Honey bee toxicity	-	0.9716	97.16%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.7610	76.10%

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	98.38%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	86.92%	95.34%
CHEMBL206	P03372	Estrogen receptor alpha	86.57%	97.64%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	86.50%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.94%	93.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.88%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.49%	97.09%
CHEMBL238	Q01959	Dopamine transporter	85.24%	95.88%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	84.56%	97.34%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.77%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.66%	100.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.58%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.55%	90.17%

Plants that contains it

• Dialypetalum floribundum
• Siphocampylus verticillatus

Cross-Links

• PubChem: 162887178
• LOTUS: LTS0261869
• wikiData: Q104932914