4-Formylbenzamide

Details

• Internal ID: 65abd4f1-1f84-4709-994a-f6e4ff2b39b9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
• IUPAC Name: 4-formylbenzamide
• SMILES (Canonical): C1=CC(=CC=C1C=O)C(=O)N
• SMILES (Isomeric): C1=CC(=CC=C1C=O)C(=O)N
• InChI: InChI=1S/C8H7NO2/c9-8(11)7-3-1-6(5-10)2-4-7/h1-5H,(H2,9,11)
• InChI Key: QWDCXCRLPNMJIH-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₇NO₂
• Molecular Weight: 149.15 g/mol
• Exact Mass: 149.047678466 g/mol
• Topological Polar Surface Area (TPSA): 60.20 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 6051-41-8
• 4-formyl-benzamide
• Benzamide, 4-formyl-
• MFCD11099396
• Benzamide,4-formyl-
• benzamide-4-carboxaldehyde
• 4-Formylbenzamid
• SCHEMBL317442
• QWDCXCRLPNMJIH-UHFFFAOYSA-N
• AKOS005174989
• BS-13468
• SY084003
• CS-0197313
• FT-0649650
• EN300-30810
• E76099
• Z316909626

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.9592	95.92%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4509	45.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9601	96.01%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9134	91.34%
P-glycoprotein inhibitior	-	0.9876	98.76%
P-glycoprotein substrate	-	0.9697	96.97%
CYP3A4 substrate	-	0.8238	82.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8455	84.55%
CYP3A4 inhibition	-	0.9821	98.21%
CYP2C9 inhibition	-	0.9355	93.55%
CYP2C19 inhibition	-	0.9290	92.90%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.9466	94.66%
CYP2C8 inhibition	-	0.9113	91.13%
CYP inhibitory promiscuity	-	0.9760	97.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5043	50.43%
Carcinogenicity (trinary)	Non-required	0.5604	56.04%
Eye corrosion	+	0.5956	59.56%
Eye irritation	+	0.9967	99.67%
Skin irritation	-	0.5142	51.42%
Skin corrosion	-	0.9083	90.83%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8612	86.12%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.8274	82.74%
skin sensitisation	-	0.8737	87.37%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6583	65.83%
Acute Oral Toxicity (c)	III	0.7962	79.62%
Estrogen receptor binding	-	0.8889	88.89%
Androgen receptor binding	-	0.7287	72.87%
Thyroid receptor binding	-	0.7946	79.46%
Glucocorticoid receptor binding	-	0.8377	83.77%
Aromatase binding	-	0.6845	68.45%
PPAR gamma	-	0.8335	83.35%
Honey bee toxicity	-	0.9800	98.00%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.7216	72.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.06%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.51%	91.11%
CHEMBL4208	P20618	Proteasome component C5	84.92%	90.00%
CHEMBL3959	P16083	Quinone reductase 2	84.28%	89.49%
CHEMBL3835	P51955	Serine/threonine-protein kinase NEK2	82.52%	80.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.51%	90.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.26%	100.00%
CHEMBL3194	P02766	Transthyretin	81.63%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.55%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.59%	96.09%

Plants that contains it

• Allagopappus canariensis

Cross-Links

• PubChem: 11744790
• LOTUS: LTS0010778
• wikiData: Q69999978