(2S)-1-[(2S,6S)-6-[(2S)-2-hydroxybutyl]piperidin-2-yl]hexan-2-ol

Details

• Internal ID: c6b687fd-ab57-4a90-bda6-9beb61352cc3
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: (2S)-1-[(2S,6S)-6-[(2S)-2-hydroxybutyl]piperidin-2-yl]hexan-2-ol
• InChI: InChI=1S/C15H31NO2/c1-3-5-9-15(18)11-13-8-6-7-12(16-13)10-14(17)4-2/h12-18H,3-11H2,1-2H3/t12-,13-,14-,15-/m0/s1
• InChI Key: RXJHXBORQMLXBV-AJNGGQMLSA-N
• Popularity: 2 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: 2.90
• 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	+	0.9893	98.93%
Caco-2	+	0.6475	64.75%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5048	50.48%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9361	93.61%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8026	80.26%
P-glycoprotein inhibitior	-	0.9374	93.74%
P-glycoprotein substrate	-	0.6012	60.12%
CYP3A4 substrate	-	0.5827	58.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5555	55.55%
CYP3A4 inhibition	-	0.9095	90.95%
CYP2C9 inhibition	-	0.8506	85.06%
CYP2C19 inhibition	-	0.9012	90.12%
CYP2D6 inhibition	-	0.7459	74.59%
CYP1A2 inhibition	-	0.7572	75.72%
CYP2C8 inhibition	-	0.9203	92.03%
CYP inhibitory promiscuity	-	0.9058	90.58%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7234	72.34%
Eye corrosion	-	0.8044	80.44%
Eye irritation	-	0.5717	57.17%
Skin irritation	-	0.6632	66.32%
Skin corrosion	-	0.7338	73.38%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6941	69.41%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6014	60.14%
skin sensitisation	-	0.7818	78.18%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5051	50.51%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.5559	55.59%
Acute Oral Toxicity (c)	III	0.6794	67.94%
Estrogen receptor binding	+	0.6084	60.84%
Androgen receptor binding	-	0.5909	59.09%
Thyroid receptor binding	+	0.6401	64.01%
Glucocorticoid receptor binding	-	0.5915	59.15%
Aromatase binding	-	0.6834	68.34%
PPAR gamma	-	0.5195	51.95%
Honey bee toxicity	-	0.9801	98.01%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.8486	84.86%

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	99.14%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.87%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.18%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	91.97%	97.64%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.38%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.45%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.60%	91.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.23%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.70%	93.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.63%	95.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.14%	97.29%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.10%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	84.73%	93.31%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.50%	85.94%
CHEMBL4581	P52732	Kinesin-like protein 1	84.41%	93.18%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.28%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.75%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.16%	96.47%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.78%	97.50%
CHEMBL242	Q92731	Estrogen receptor beta	82.45%	98.35%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	82.07%	95.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.01%	99.18%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.73%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.45%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	81.26%	97.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.97%	99.17%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.49%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.47%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.31%	82.69%
CHEMBL268	P43235	Cathepsin K	80.09%	96.85%

Plants that contains it

• Andrachne aspera

Cross-Links

• PubChem: 162854790
• LOTUS: LTS0049210
• wikiData: Q105247076