N-(3-acetamidopropyl)-4-hydroxy-3-methoxybenzamide

Details

• Internal ID: 5296f070-b98b-4054-9247-ea66a3acee26
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: N-(3-acetamidopropyl)-4-hydroxy-3-methoxybenzamide
• InChI: InChI=1S/C13H18N2O4/c1-9(16)14-6-3-7-15-13(18)10-4-5-11(17)12(8-10)19-2/h4-5,8,17H,3,6-7H2,1-2H3,(H,14,16)(H,15,18)
• InChI Key: NFLNDKIGFCLSDU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈N₂O₄
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.12665706 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9027	90.27%
Caco-2	-	0.5854	58.54%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6271	62.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9408	94.08%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8287	82.87%
BSEP inhibitior	-	0.8176	81.76%
P-glycoprotein inhibitior	-	0.9568	95.68%
P-glycoprotein substrate	+	0.6951	69.51%
CYP3A4 substrate	-	0.5527	55.27%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.7830	78.30%
CYP3A4 inhibition	-	0.7564	75.64%
CYP2C9 inhibition	-	0.8524	85.24%
CYP2C19 inhibition	-	0.8885	88.85%
CYP2D6 inhibition	-	0.8749	87.49%
CYP1A2 inhibition	-	0.8599	85.99%
CYP2C8 inhibition	+	0.4900	49.00%
CYP inhibitory promiscuity	-	0.9501	95.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7324	73.24%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9261	92.61%
Skin irritation	-	0.7203	72.03%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4947	49.47%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5948	59.48%
skin sensitisation	-	0.8751	87.51%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7054	70.54%
Acute Oral Toxicity (c)	III	0.7337	73.37%
Estrogen receptor binding	+	0.6309	63.09%
Androgen receptor binding	-	0.6796	67.96%
Thyroid receptor binding	+	0.6447	64.47%
Glucocorticoid receptor binding	-	0.8110	81.10%
Aromatase binding	-	0.7563	75.63%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9662	96.62%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7349	73.49%
Fish aquatic toxicity	-	0.6248	62.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.25%	99.17%
CHEMBL4208	P20618	Proteasome component C5	93.38%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	91.19%	90.20%
CHEMBL2581	P07339	Cathepsin D	90.14%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.19%	97.21%
CHEMBL2535	P11166	Glucose transporter	89.18%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.50%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.03%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.12%	81.11%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.13%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.90%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.83%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683989
• LOTUS: LTS0200718
• wikiData: Q105178534