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

Details

• Internal ID: e4f619cb-3fca-4c64-832c-469c3d455d10
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 1-[6-(2-hydroxypentyl)piperidin-2-yl]pentan-2-ol
• SMILES (Canonical): CCCC(CC1CCCC(N1)CC(CCC)O)O
• SMILES (Isomeric): CCCC(CC1CCCC(N1)CC(CCC)O)O
• InChI: InChI=1S/C15H31NO2/c1-3-6-14(17)10-12-8-5-9-13(16-12)11-15(18)7-4-2/h12-18H,3-11H2,1-2H3
• InChI Key: YASYAQIAFYRYBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₃₁NO₂
• Molecular Weight: 257.41 g/mol
• Exact Mass: 257.235479232 g/mol
• Topological Polar Surface Area (TPSA): 52.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9809	98.09%
Caco-2	+	0.5762	57.62%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4997	49.97%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9538	95.38%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7567	75.67%
P-glycoprotein inhibitior	-	0.9339	93.39%
P-glycoprotein substrate	-	0.7570	75.70%
CYP3A4 substrate	-	0.6489	64.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5555	55.55%
CYP3A4 inhibition	-	0.9554	95.54%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.9160	91.60%
CYP2D6 inhibition	-	0.7576	75.76%
CYP1A2 inhibition	-	0.7734	77.34%
CYP2C8 inhibition	-	0.9752	97.52%
CYP inhibitory promiscuity	-	0.9145	91.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6793	67.93%
Eye corrosion	-	0.7904	79.04%
Eye irritation	-	0.8656	86.56%
Skin irritation	-	0.7120	71.20%
Skin corrosion	-	0.7198	71.98%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6379	63.79%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5517	55.17%
skin sensitisation	-	0.7818	78.18%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5162	51.62%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6080	60.80%
Acute Oral Toxicity (c)	III	0.7489	74.89%
Estrogen receptor binding	+	0.6135	61.35%
Androgen receptor binding	-	0.7746	77.46%
Thyroid receptor binding	+	0.6489	64.89%
Glucocorticoid receptor binding	-	0.5432	54.32%
Aromatase binding	-	0.5716	57.16%
PPAR gamma	-	0.5552	55.52%
Honey bee toxicity	-	0.9727	97.27%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.9126	91.26%

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	98.40%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.01%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	91.66%	97.64%
CHEMBL213	P08588	Beta-1 adrenergic receptor	87.88%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.54%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.11%	93.56%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	85.40%	95.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.70%	83.82%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.54%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.34%	92.88%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.65%	97.23%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.52%	95.58%

Plants that contains it

• Andrachne aspera

Cross-Links

• PubChem: 85369791
• LOTUS: LTS0028509
• wikiData: Q105345567