1-Phenyl-2-piperidin-2-ylethanol

Details

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Internal ID 38aeab7d-82f2-4538-8cd1-19f4bbfcf0af
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
IUPAC Name 1-phenyl-2-piperidin-2-ylethanol
SMILES (Canonical) C1CCNC(C1)CC(C2=CC=CC=C2)O
SMILES (Isomeric) C1CCNC(C1)CC(C2=CC=CC=C2)O
InChI InChI=1S/C13H19NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-3,6-7,12-15H,4-5,8-10H2
InChI Key OPZVPQVONVBYTF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H19NO
Molecular Weight 205.30 g/mol
Exact Mass 205.146664230 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.25
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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1-phenyl-2-piperidin-2-ylethanol
NSC318816
SCHEMBL10679403
DTXSID20316695
NSC305751
AKOS018116127
NSC-305751
NSC-318816

2D Structure

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2D Structure of 1-Phenyl-2-piperidin-2-ylethanol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9673 96.73%
Caco-2 + 0.8885 88.85%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.5962 59.62%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.9657 96.57%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.8642 86.42%
P-glycoprotein inhibitior - 0.9799 97.99%
P-glycoprotein substrate - 0.8654 86.54%
CYP3A4 substrate - 0.6881 68.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.6954 69.54%
CYP3A4 inhibition - 0.9484 94.84%
CYP2C9 inhibition - 0.8896 88.96%
CYP2C19 inhibition - 0.9402 94.02%
CYP2D6 inhibition + 0.8552 85.52%
CYP1A2 inhibition - 0.6151 61.51%
CYP2C8 inhibition - 0.8187 81.87%
CYP inhibitory promiscuity - 0.9239 92.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7384 73.84%
Eye corrosion - 0.8098 80.98%
Eye irritation - 0.9019 90.19%
Skin irritation + 0.5319 53.19%
Skin corrosion - 0.6610 66.10%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6119 61.19%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.6409 64.09%
skin sensitisation - 0.8334 83.34%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8995 89.95%
Acute Oral Toxicity (c) III 0.5477 54.77%
Estrogen receptor binding - 0.7424 74.24%
Androgen receptor binding - 0.7239 72.39%
Thyroid receptor binding - 0.6967 69.67%
Glucocorticoid receptor binding - 0.8124 81.24%
Aromatase binding - 0.7934 79.34%
PPAR gamma - 0.5632 56.32%
Honey bee toxicity - 0.9503 95.03%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.9524 95.24%

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
CHEMBL2581 P07339 Cathepsin D 95.28% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.95% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.58% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.21% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.36% 94.62%
CHEMBL3902 P09211 Glutathione S-transferase Pi 87.67% 93.81%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.13% 94.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.85% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.68% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.74% 94.45%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.10% 94.08%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.57% 93.03%
CHEMBL5028 O14672 ADAM10 80.74% 97.50%

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.
Sedum acre

Cross-Links

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PubChem 328124
LOTUS LTS0262998
wikiData Q82070717