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

Details

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Internal ID 92024cd2-ff7b-4453-a23d-75e4e72a83e4
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name N-[2-(2,2-dimethylchromen-6-yl)ethyl]-N,2-dimethylpropanamide
SMILES (Canonical) CC(C)C(=O)N(C)CCC1=CC2=C(C=C1)OC(C=C2)(C)C
SMILES (Isomeric) CC(C)C(=O)N(C)CCC1=CC2=C(C=C1)OC(C=C2)(C)C
InChI InChI=1S/C18H25NO2/c1-13(2)17(20)19(5)11-9-14-6-7-16-15(12-14)8-10-18(3,4)21-16/h6-8,10,12-13H,9,11H2,1-5H3
InChI Key KYTJFPITNZLESG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H25NO2
Molecular Weight 287.40 g/mol
Exact Mass 287.188529040 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 2
H-Bond Donor 0
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]-N,2-dimethylpropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9819 98.19%
Caco-2 + 0.9047 90.47%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5128 51.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9089 90.89%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.6468 64.68%
P-glycoprotein inhibitior - 0.7825 78.25%
P-glycoprotein substrate - 0.5582 55.82%
CYP3A4 substrate + 0.6093 60.93%
CYP2C9 substrate - 0.5986 59.86%
CYP2D6 substrate - 0.8067 80.67%
CYP3A4 inhibition - 0.9075 90.75%
CYP2C9 inhibition - 0.7671 76.71%
CYP2C19 inhibition - 0.7649 76.49%
CYP2D6 inhibition - 0.5900 59.00%
CYP1A2 inhibition + 0.7781 77.81%
CYP2C8 inhibition - 0.7359 73.59%
CYP inhibitory promiscuity - 0.7284 72.84%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6868 68.68%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9612 96.12%
Skin irritation - 0.7389 73.89%
Skin corrosion - 0.8352 83.52%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6876 68.76%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6500 65.00%
skin sensitisation - 0.7829 78.29%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7464 74.64%
Acute Oral Toxicity (c) III 0.5582 55.82%
Estrogen receptor binding + 0.6999 69.99%
Androgen receptor binding + 0.6875 68.75%
Thyroid receptor binding + 0.5438 54.38%
Glucocorticoid receptor binding - 0.6238 62.38%
Aromatase binding + 0.6256 62.56%
PPAR gamma - 0.6903 69.03%
Honey bee toxicity - 0.8724 87.24%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6352 63.52%
Fish aquatic toxicity + 0.7226 72.26%

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
CHEMBL2581 P07339 Cathepsin D 98.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.14% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.00% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.35% 94.73%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.41% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.96% 99.17%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.13% 96.37%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.90% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.75% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.77% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.08% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.82% 90.24%
CHEMBL4208 P20618 Proteasome component C5 81.33% 90.00%

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 15693449
LOTUS LTS0167375
wikiData Q105147941