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(2S)-13-[(2S)-pyrrolidin-2-yl]tridecan-2-amine

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 758782ce-c6c6-4283-804a-44b5cc764c61
Taxonomy Organoheterocyclic compounds > Pyrrolidines
IUPAC Name (2S)-13-[(2S)-pyrrolidin-2-yl]tridecan-2-amine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H36N2/c1-16(18)12-9-7-5-3-2-4-6-8-10-13-17-14-11-15-19-17/h16-17,19H,2-15,18H2,1H3/t16-,17-/m0/s1
InChI Key LNAVQMDAZGLAPG-IRXDYDNUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H36N2
Molecular Weight 268.50 g/mol
Exact Mass 268.287849157 g/mol
Topological Polar Surface Area (TPSA) 38.10 Ų
XlogP 5.10
Atomic LogP (AlogP) 4.38
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-13-[(2S)-pyrrolidin-2-yl]tridecan-2-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 + 0.5629 56.29%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.9062 90.62%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.9756 97.56%
OATP1B3 inhibitior + 0.9493 94.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.7688 76.88%
P-glycoprotein inhibitior - 0.8927 89.27%
P-glycoprotein substrate - 0.5314 53.14%
CYP3A4 substrate - 0.5671 56.71%
CYP2C9 substrate - 0.8170 81.70%
CYP2D6 substrate + 0.5155 51.55%
CYP3A4 inhibition - 0.9757 97.57%
CYP2C9 inhibition - 0.9553 95.53%
CYP2C19 inhibition - 0.9186 91.86%
CYP2D6 inhibition - 0.8586 85.86%
CYP1A2 inhibition - 0.8621 86.21%
CYP2C8 inhibition - 0.9700 97.00%
CYP inhibitory promiscuity - 0.9561 95.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6358 63.58%
Eye corrosion + 0.8579 85.79%
Eye irritation + 0.6754 67.54%
Skin irritation + 0.5914 59.14%
Skin corrosion + 0.9197 91.97%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6194 61.94%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.5502 55.02%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6064 60.64%
Acute Oral Toxicity (c) III 0.8636 86.36%
Estrogen receptor binding - 0.7446 74.46%
Androgen receptor binding - 0.7302 73.02%
Thyroid receptor binding + 0.6163 61.63%
Glucocorticoid receptor binding - 0.7001 70.01%
Aromatase binding - 0.6323 63.23%
PPAR gamma - 0.6989 69.89%
Honey bee toxicity - 0.9519 95.19%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity - 0.4426 44.26%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 97.46% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.84% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.66% 83.82%
CHEMBL2996 Q05655 Protein kinase C delta 93.57% 97.79%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.26% 95.58%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.22% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 92.18% 94.75%
CHEMBL3837 P07711 Cathepsin L 91.16% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.07% 97.25%
CHEMBL237 P41145 Kappa opioid receptor 91.01% 98.10%
CHEMBL4581 P52732 Kinesin-like protein 1 91.00% 93.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.62% 96.47%
CHEMBL2581 P07339 Cathepsin D 89.61% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 89.31% 95.93%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.57% 97.23%
CHEMBL3045 P05771 Protein kinase C beta 87.15% 97.63%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.78% 97.21%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.59% 96.21%
CHEMBL233 P35372 Mu opioid receptor 86.25% 97.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.28% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.18% 98.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.08% 95.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.02% 97.29%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 84.67% 96.67%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.51% 100.00%
CHEMBL249 P25103 Neurokinin 1 receptor 83.72% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.52% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.49% 90.08%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.91% 93.99%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.67% 95.71%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.26% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.19% 100.00%
CHEMBL236 P41143 Delta opioid receptor 81.98% 99.35%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.46% 99.18%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.35% 96.95%
CHEMBL220 P22303 Acetylcholinesterase 81.29% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.96% 90.71%
CHEMBL1907 P15144 Aminopeptidase N 80.76% 93.31%
CHEMBL2593 P30419 Peptide N-myristoyltransferase 1 80.29% 93.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 15341481
LOTUS LTS0126793
wikiData Q105154243