N-[2-(2,2-dimethylchromen-6-yl)ethyl]-N,3-dimethylbutanamide

Details

• Internal ID: 4159a0ea-fd78-4650-aef4-a27f745e4f3c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: N-[2-(2,2-dimethylchromen-6-yl)ethyl]-N,3-dimethylbutanamide
• SMILES (Canonical): CC(C)CC(=O)N(C)CCC1=CC2=C(C=C1)OC(C=C2)(C)C
• SMILES (Isomeric): CC(C)CC(=O)N(C)CCC1=CC2=C(C=C1)OC(C=C2)(C)C
• InChI: InChI=1S/C19H27NO2/c1-14(2)12-18(21)20(5)11-9-15-6-7-17-16(13-15)8-10-19(3,4)22-17/h6-8,10,13-14H,9,11-12H2,1-5H3
• InChI Key: AYZROHZPTYWIEK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₂
• Molecular Weight: 301.40 g/mol
• Exact Mass: 301.204179104 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• SCHEMBL16011689

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.8622	86.22%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4903	49.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8972	89.72%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.4547	45.47%
P-glycoprotein inhibitior	-	0.6043	60.43%
P-glycoprotein substrate	-	0.5744	57.44%
CYP3A4 substrate	+	0.6499	64.99%
CYP2C9 substrate	-	0.5986	59.86%
CYP2D6 substrate	-	0.8067	80.67%
CYP3A4 inhibition	-	0.8825	88.25%
CYP2C9 inhibition	-	0.7817	78.17%
CYP2C19 inhibition	-	0.6344	63.44%
CYP2D6 inhibition	-	0.6871	68.71%
CYP1A2 inhibition	+	0.5405	54.05%
CYP2C8 inhibition	-	0.7440	74.40%
CYP inhibitory promiscuity	-	0.7268	72.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6990	69.90%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9773	97.73%
Skin irritation	-	0.7671	76.71%
Skin corrosion	-	0.8578	85.78%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7817	78.17%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8007	80.07%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.4546	45.46%
Acute Oral Toxicity (c)	III	0.6540	65.40%
Estrogen receptor binding	-	0.6334	63.34%
Androgen receptor binding	+	0.7018	70.18%
Thyroid receptor binding	+	0.5270	52.70%
Glucocorticoid receptor binding	-	0.6851	68.51%
Aromatase binding	-	0.5051	50.51%
PPAR gamma	-	0.6944	69.44%
Honey bee toxicity	-	0.8530	85.30%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6252	62.52%
Fish aquatic toxicity	+	0.8517	85.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.21%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.32%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.67%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.93%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.58%	85.14%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.90%	96.37%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.89%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.31%	96.77%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.08%	89.67%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.66%	95.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.90%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.19%	90.71%
CHEMBL1255126	O15151	Protein Mdm4	80.15%	90.20%

Plants that contains it

• Amyris texana

Cross-Links

• PubChem: 15693450
• LOTUS: LTS0103452
• wikiData: Q104921538