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N-[2-[hydroxy(nitroso)amino]-3-methylbutyl]octanamide

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 688a5d6a-d903-4e40-98ac-29de126c9dce
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines
IUPAC Name (Z)-hydroxyimino-[3-methyl-1-(octanoylamino)butan-2-yl]-oxidoazanium
SMILES (Canonical) CCCCCCCC(=O)NCC(C(C)C)[N+](=NO)[O-]
SMILES (Isomeric) CCCCCCCC(=O)NCC(C(C)C)/[N+](=N/O)/[O-]
InChI InChI=1S/C13H27N3O3/c1-4-5-6-7-8-9-13(17)14-10-12(11(2)3)16(19)15-18/h11-12,18H,4-10H2,1-3H3,(H,14,17)/b16-15-
InChI Key SXMAXSCAVUEAAA-NXVVXOECSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H27N3O3
Molecular Weight 273.37 g/mol
Exact Mass 273.20524173 g/mol
Topological Polar Surface Area (TPSA) 90.40 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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17073-33-5
N-[2-[hydroxy(nitroso)amino]-3-methylbutyl]octanamide
(-)-N-[2-(Hydroxynitrosoamino)-3-methylbutyl]octanamide
BRN 2276653
Octanamide, N-(2-(hydroxynitrosoamino)-3-methylbutyl)-, (-)-
OCTANAMIDE, N-(2-(HYDROXYNITROSAMINO)-3-METHYLBUTYL)-, (-)-
DTXSID60937828
CHEBI:156352
CHEBI:156354
N-{2-[Hydroxy(nitroso)amino]-3-methylbutyl}octanimidic acid
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of N-[2-[hydroxy(nitroso)amino]-3-methylbutyl]octanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8419 84.19%
Caco-2 - 0.5457 54.57%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6290 62.90%
OATP2B1 inhibitior - 0.8494 84.94%
OATP1B1 inhibitior + 0.9387 93.87%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8156 81.56%
P-glycoprotein inhibitior - 0.9287 92.87%
P-glycoprotein substrate - 0.7222 72.22%
CYP3A4 substrate - 0.5614 56.14%
CYP2C9 substrate - 0.5918 59.18%
CYP2D6 substrate - 0.8727 87.27%
CYP3A4 inhibition - 0.9260 92.60%
CYP2C9 inhibition - 0.7979 79.79%
CYP2C19 inhibition - 0.7317 73.17%
CYP2D6 inhibition - 0.8628 86.28%
CYP1A2 inhibition - 0.8370 83.70%
CYP2C8 inhibition - 0.9456 94.56%
CYP inhibitory promiscuity - 0.9631 96.31%
UGT catelyzed - 0.7638 76.38%
Carcinogenicity (binary) + 0.6400 64.00%
Carcinogenicity (trinary) Non-required 0.4629 46.29%
Eye corrosion - 0.9682 96.82%
Eye irritation - 0.9801 98.01%
Skin irritation - 0.7631 76.31%
Skin corrosion - 0.9067 90.67%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6483 64.83%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5074 50.74%
skin sensitisation - 0.8145 81.45%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6431 64.31%
Estrogen receptor binding - 0.6631 66.31%
Androgen receptor binding - 0.9022 90.22%
Thyroid receptor binding + 0.6477 64.77%
Glucocorticoid receptor binding - 0.6765 67.65%
Aromatase binding - 0.6812 68.12%
PPAR gamma - 0.6358 63.58%
Honey bee toxicity - 0.9718 97.18%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity + 0.6368 63.68%
Fish aquatic toxicity + 0.7258 72.58%

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 97.96% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 97.15% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.45% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.15% 95.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.10% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.72% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.26% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.92% 90.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.62% 85.94%
CHEMBL2885 P07451 Carbonic anhydrase III 87.26% 87.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.01% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.00% 92.88%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.94% 94.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.25% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.09% 91.24%
CHEMBL4072 P07858 Cathepsin B 84.53% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.06% 99.23%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.69% 89.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.68% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.13% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.92% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.85% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.77% 96.47%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 81.05% 96.67%
CHEMBL240 Q12809 HERG 80.91% 89.76%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.32% 97.50%

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 135502789
LOTUS LTS0040074
wikiData Q105263192