2-Ethoxy-5-methoxybenzaldehyde

Details

• Internal ID: ac224762-6d70-4c4d-b9f0-f9b4be192966
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
• IUPAC Name: 2-ethoxy-5-methoxybenzaldehyde
• SMILES (Canonical): CCOC1=C(C=C(C=C1)OC)C=O
• SMILES (Isomeric): CCOC1=C(C=C(C=C1)OC)C=O
• InChI: InChI=1S/C10H12O3/c1-3-13-10-5-4-9(12-2)6-8(10)7-11/h4-7H,3H2,1-2H3
• InChI Key: VWELEPLJZIXGFW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2-Ethoxy-5-methoxy-benzaldehyde
• 39206-04-7
• SCHEMBL20488634
• 2-Ethoxy-5-methoxybenzaldehyde #
• Benzaldehyde,-2-ethoxy-5-methoxy
• VWELEPLJZIXGFW-UHFFFAOYSA-N
• MFCD02380373
• AKOS000299204
• CS-0196309
• E89631

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9092	90.92%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.9400	94.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8185	81.85%
OATP1B3 inhibitior	+	0.9879	98.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8421	84.21%
P-glycoprotein inhibitior	-	0.9650	96.50%
P-glycoprotein substrate	-	0.8884	88.84%
CYP3A4 substrate	-	0.5508	55.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7351	73.51%
CYP3A4 inhibition	-	0.9537	95.37%
CYP2C9 inhibition	-	0.9164	91.64%
CYP2C19 inhibition	+	0.6447	64.47%
CYP2D6 inhibition	-	0.9391	93.91%
CYP1A2 inhibition	+	0.9250	92.50%
CYP2C8 inhibition	-	0.7644	76.44%
CYP inhibitory promiscuity	+	0.5539	55.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6906	69.06%
Carcinogenicity (trinary)	Non-required	0.6228	62.28%
Eye corrosion	+	0.5815	58.15%
Eye irritation	+	0.9797	97.97%
Skin irritation	+	0.5226	52.26%
Skin corrosion	-	0.9709	97.09%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5228	52.28%
Micronuclear	-	0.7408	74.08%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.4907	49.07%
Acute Oral Toxicity (c)	III	0.8210	82.10%
Estrogen receptor binding	+	0.6075	60.75%
Androgen receptor binding	-	0.6571	65.71%
Thyroid receptor binding	-	0.6964	69.64%
Glucocorticoid receptor binding	-	0.8456	84.56%
Aromatase binding	-	0.7337	73.37%
PPAR gamma	-	0.8347	83.47%
Honey bee toxicity	-	0.9031	90.31%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9002	90.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.00%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.98%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.66%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.42%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.36%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.02%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.35%	98.75%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	81.27%	91.49%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.27%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.34%	94.45%

Plants that contains it

• Crocus sativus

Cross-Links

• PubChem: 586438
• NPASS: NPC165994