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

Details

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Internal ID 4a8198e7-c8a1-4339-a8b1-eae148a3ab67
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name 1-[6-(2-hydroxybutyl)-1-methylpiperidin-2-yl]pentan-2-ol
SMILES (Canonical) CCCC(CC1CCCC(N1C)CC(CC)O)O
SMILES (Isomeric) CCCC(CC1CCCC(N1C)CC(CC)O)O
InChI InChI=1S/C15H31NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h12-15,17-18H,4-11H2,1-3H3
InChI Key BXDMRIPPLXNONS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H31NO2
Molecular Weight 257.41 g/mol
Exact Mass 257.235479232 g/mol
Topological Polar Surface Area (TPSA) 43.70 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[6-(2-Hydroxybutyl)-1-methylpiperidin-2-yl]pentan-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9593 95.93%
Caco-2 + 0.7850 78.50%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.5250 52.50%
OATP2B1 inhibitior - 0.8481 84.81%
OATP1B1 inhibitior + 0.9436 94.36%
OATP1B3 inhibitior + 0.9365 93.65%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.7977 79.77%
P-glycoprotein inhibitior - 0.9396 93.96%
P-glycoprotein substrate - 0.7676 76.76%
CYP3A4 substrate - 0.6332 63.32%
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 - 0.9808 98.08%
CYP inhibitory promiscuity - 0.9548 95.48%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6578 65.78%
Eye corrosion - 0.9358 93.58%
Eye irritation - 0.7272 72.72%
Skin irritation - 0.7072 70.72%
Skin corrosion - 0.6955 69.55%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5502 55.02%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5210 52.10%
skin sensitisation - 0.8308 83.08%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7936 79.36%
Acute Oral Toxicity (c) III 0.7138 71.38%
Estrogen receptor binding - 0.5813 58.13%
Androgen receptor binding - 0.7933 79.33%
Thyroid receptor binding + 0.6206 62.06%
Glucocorticoid receptor binding - 0.6251 62.51%
Aromatase binding - 0.7176 71.76%
PPAR gamma - 0.7386 73.86%
Honey bee toxicity - 0.9570 95.70%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.7610 76.10%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.04% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.95% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.90% 82.69%
CHEMBL206 P03372 Estrogen receptor alpha 89.62% 97.64%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 88.91% 97.34%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.19% 97.50%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.63% 95.34%
CHEMBL238 Q01959 Dopamine transporter 86.37% 95.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.79% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.53% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.64% 90.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.61% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.46% 95.89%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.36% 95.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.55% 98.05%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.43% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.11% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Dialypetalum floribundum
Siphocampylus verticillatus

Cross-Links

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PubChem 15838352
LOTUS LTS0027174
wikiData Q104947873