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N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]acetamide

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 3aac0eed-6cc1-40d6-891b-cd0e174e5c5b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides
IUPAC Name N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]acetamide
SMILES (Canonical) CCCCCCCCCC(C(CO)NC(=O)C)O
SMILES (Isomeric) CCCCCCCCC[C@@H]([C@@H](CO)NC(=O)C)O
InChI InChI=1S/C14H29NO3/c1-3-4-5-6-7-8-9-10-14(18)13(11-16)15-12(2)17/h13-14,16,18H,3-11H2,1-2H3,(H,15,17)/t13-,14+/m1/s1
InChI Key LSHNOWHTVSWJPP-KGLIPLIRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C14H29NO3
Molecular Weight 259.38 g/mol
Exact Mass 259.21474379 g/mol
Topological Polar Surface Area (TPSA) 69.60 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9564 95.64%
Caco-2 - 0.6100 61.00%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8007 80.07%
OATP2B1 inhibitior - 0.8475 84.75%
OATP1B1 inhibitior + 0.9469 94.69%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8791 87.91%
BSEP inhibitior - 0.7759 77.59%
P-glycoprotein inhibitior - 0.9056 90.56%
P-glycoprotein substrate - 0.6383 63.83%
CYP3A4 substrate - 0.5614 56.14%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.8323 83.23%
CYP3A4 inhibition - 0.8595 85.95%
CYP2C9 inhibition - 0.5780 57.80%
CYP2C19 inhibition - 0.8485 84.85%
CYP2D6 inhibition + 0.7844 78.44%
CYP1A2 inhibition + 0.8104 81.04%
CYP2C8 inhibition - 0.9842 98.42%
CYP inhibitory promiscuity - 0.7650 76.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.7174 71.74%
Eye corrosion - 0.9648 96.48%
Eye irritation - 0.9688 96.88%
Skin irritation - 0.8806 88.06%
Skin corrosion - 0.9815 98.15%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5541 55.41%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6159 61.59%
skin sensitisation - 0.9391 93.91%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.7170 71.70%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.6892 68.92%
Acute Oral Toxicity (c) III 0.6881 68.81%
Estrogen receptor binding - 0.5695 56.95%
Androgen receptor binding - 0.8191 81.91%
Thyroid receptor binding + 0.6011 60.11%
Glucocorticoid receptor binding - 0.6284 62.84%
Aromatase binding - 0.5795 57.95%
PPAR gamma + 0.5353 53.53%
Honey bee toxicity - 0.9854 98.54%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity + 0.5599 55.99%
Fish aquatic toxicity - 0.6649 66.49%

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 98.30% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.73% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.61% 92.86%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.18% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.91% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 93.79% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.43% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 87.79% 98.03%
CHEMBL256 P0DMS8 Adenosine A3 receptor 87.39% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.08% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.86% 91.81%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.31% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.59% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.53% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.51% 91.24%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 84.36% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.86% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.18% 92.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.96% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.94% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.70% 97.21%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.97% 85.94%
CHEMBL2885 P07451 Carbonic anhydrase III 81.89% 87.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.75% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 81.28% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.19% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.68% 96.90%

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.
There are no matching plants.

Cross-Links

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PubChem 12618620
LOTUS LTS0203153
wikiData Q105156521