N-Formylbenzamide

Details

• Internal ID: 874a723a-d8c4-4817-8943-ee74de77cfb3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives
• IUPAC Name: N-formylbenzamide
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)NC=O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)NC=O
• InChI: InChI=1S/C8H7NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-6H,(H,9,10,11)
• InChI Key: QHUSAWABXWPYLB-UHFFFAOYSA-N
• Popularity: 6 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): 46.20 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.57
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 4252-31-7
• Benzamide, N-formyl-
• methoyl benzamide
• N-Formyl-benzamide
• 1Q8
• SCHEMBL554490
• DTXSID00195304
• AKOS006352883

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.9342	93.42%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6345	63.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9875	98.75%
P-glycoprotein substrate	-	0.9724	97.24%
CYP3A4 substrate	-	0.7625	76.25%
CYP2C9 substrate	-	0.8197	81.97%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.9817	98.17%
CYP2C9 inhibition	-	0.9645	96.45%
CYP2C19 inhibition	-	0.9014	90.14%
CYP2D6 inhibition	-	0.9166	91.66%
CYP1A2 inhibition	-	0.9136	91.36%
CYP2C8 inhibition	-	0.8452	84.52%
CYP inhibitory promiscuity	-	0.9565	95.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5456	54.56%
Carcinogenicity (trinary)	Non-required	0.6546	65.46%
Eye corrosion	+	0.7666	76.66%
Eye irritation	+	0.9922	99.22%
Skin irritation	+	0.5196	51.96%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8688	86.88%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8794	87.94%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5650	56.50%
Acute Oral Toxicity (c)	III	0.7964	79.64%
Estrogen receptor binding	-	0.8488	84.88%
Androgen receptor binding	-	0.8408	84.08%
Thyroid receptor binding	-	0.7599	75.99%
Glucocorticoid receptor binding	-	0.8667	86.67%
Aromatase binding	-	0.6859	68.59%
PPAR gamma	-	0.8705	87.05%
Honey bee toxicity	-	0.9753	97.53%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.6209	62.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	96.03%	87.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.37%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.56%	100.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.62%	81.11%
CHEMBL5028	O14672	ADAM10	81.17%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.85%	94.62%

Plants that contains it

• Abies alba
• Abies pinsapo subsp. marocana
• Ampelocera edentula
• Angelica acutiloba
• Arnica mollis
• Brassica carinata
• Bryonia alba
• Carpha glomerata
• Croton gratissimus
• Cyanostegia angustifolia
• Dactylorhiza viridis
• Diplopterygium glaucum
• Eucalyptus resinifera
• Euphrasia nana
• Eurycoma harmandiana
• Ixeris japonica
• Lysimachia fordiana
• Orthosiphon aristatus
• Oxytropis falcata
• Pterolobium hexapetalum
• Ranunculus asiaticus
• Remirea maritima
• Sinapis alba
• Solanum lanceolatum
• Viburnum erubescens
• Wikstroemia indica
• Xanthorhiza simplicissima

Cross-Links

• PubChem: 151196
• NPASS: NPC17322
• LOTUS: LTS0141050
• wikiData: Q83068189