2-Butylbenzamide

Details

• Internal ID: 8558b03f-0bea-468e-8f47-6d2e889c9c7e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
• IUPAC Name: 2-butylbenzamide
• InChI: InChI=1S/C11H15NO/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13)
• InChI Key: HEFNEJFJFIYIDG-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅NO
• Molecular Weight: 177.24 g/mol
• Exact Mass: 177.115364102 g/mol
• Topological Polar Surface Area (TPSA): 43.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.9469	94.69%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4538	45.38%
OATP2B1 inhibitior	-	0.8676	86.76%
OATP1B1 inhibitior	+	0.9504	95.04%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8807	88.07%
P-glycoprotein inhibitior	-	0.9892	98.92%
P-glycoprotein substrate	-	0.6945	69.45%
CYP3A4 substrate	-	0.6987	69.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8697	86.97%
CYP3A4 inhibition	-	0.8326	83.26%
CYP2C9 inhibition	+	0.6474	64.74%
CYP2C19 inhibition	+	0.5843	58.43%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	+	0.8197	81.97%
CYP2C8 inhibition	-	0.7558	75.58%
CYP inhibitory promiscuity	-	0.6068	60.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6591	65.91%
Eye corrosion	-	0.9055	90.55%
Eye irritation	+	0.8227	82.27%
Skin irritation	-	0.6676	66.76%
Skin corrosion	-	0.9511	95.11%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7559	75.59%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.5711	57.11%
skin sensitisation	-	0.7452	74.52%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.5792	57.92%
Acute Oral Toxicity (c)	III	0.5724	57.24%
Estrogen receptor binding	-	0.8428	84.28%
Androgen receptor binding	-	0.7146	71.46%
Thyroid receptor binding	-	0.6685	66.85%
Glucocorticoid receptor binding	-	0.7537	75.37%
Aromatase binding	-	0.7789	77.89%
PPAR gamma	-	0.7799	77.99%
Honey bee toxicity	-	0.9925	99.25%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8390	83.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.94%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.00%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.57%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.64%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.55%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.53%	95.50%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	80.16%	80.00%

Plants that contains it

• Rhaphidophora decursiva

Cross-Links

• PubChem: 15468173
• LOTUS: LTS0222020
• wikiData: Q105109516