N-[2-(2,2-dimethylchromen-6-yl)ethyl]-2-methylpropanamide

Details

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Internal ID b175965b-f772-4d2d-b34c-27fea5c43e4c
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name N-[2-(2,2-dimethylchromen-6-yl)ethyl]-2-methylpropanamide
SMILES (Canonical) CC(C)C(=O)NCCC1=CC2=C(C=C1)OC(C=C2)(C)C
SMILES (Isomeric) CC(C)C(=O)NCCC1=CC2=C(C=C1)OC(C=C2)(C)C
InChI InChI=1S/C17H23NO2/c1-12(2)16(19)18-10-8-13-5-6-15-14(11-13)7-9-17(3,4)20-15/h5-7,9,11-12H,8,10H2,1-4H3,(H,18,19)
InChI Key GSQTUTYKOKHICA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H23NO2
Molecular Weight 273.37 g/mol
Exact Mass 273.172878976 g/mol
Topological Polar Surface Area (TPSA) 38.30 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2-(2,2-dimethylchromen-6-yl)ethyl]-2-methylpropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9974 99.74%
Caco-2 + 0.8781 87.81%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5048 50.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9297 92.97%
OATP1B3 inhibitior + 0.9492 94.92%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5629 56.29%
P-glycoprotein inhibitior - 0.8407 84.07%
P-glycoprotein substrate + 0.6505 65.05%
CYP3A4 substrate + 0.5470 54.70%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.7993 79.93%
CYP3A4 inhibition - 0.8219 82.19%
CYP2C9 inhibition + 0.5579 55.79%
CYP2C19 inhibition + 0.6359 63.59%
CYP2D6 inhibition - 0.6768 67.68%
CYP1A2 inhibition + 0.6879 68.79%
CYP2C8 inhibition - 0.6193 61.93%
CYP inhibitory promiscuity + 0.6934 69.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6526 65.26%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9297 92.97%
Skin irritation - 0.7410 74.10%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7263 72.63%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.6200 62.00%
skin sensitisation - 0.7814 78.14%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6719 67.19%
Acute Oral Toxicity (c) III 0.5725 57.25%
Estrogen receptor binding + 0.6091 60.91%
Androgen receptor binding + 0.6488 64.88%
Thyroid receptor binding + 0.6710 67.10%
Glucocorticoid receptor binding - 0.7188 71.88%
Aromatase binding + 0.5704 57.04%
PPAR gamma - 0.6417 64.17%
Honey bee toxicity - 0.9307 93.07%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.6193 61.93%

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 98.88% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.61% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.90% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.25% 96.09%
CHEMBL4208 P20618 Proteasome component C5 89.65% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 89.11% 94.73%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.85% 89.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.61% 89.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.52% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.17% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.99% 90.71%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.81% 92.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.55% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.92% 85.14%
CHEMBL2535 P11166 Glucose transporter 81.65% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.67% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.55% 89.00%

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.
Amyris texana

Cross-Links

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PubChem 14482284
LOTUS LTS0209994
wikiData Q105166763