Butyramide

Details

• Internal ID: c7e2435b-49b9-479b-94ec-c9f6e5e07f04
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides
• IUPAC Name: butanamide
• InChI: InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
• InChI Key: DNSISZSEWVHGLH-UHFFFAOYSA-N
• Popularity: 530 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO
• Molecular Weight: 87.12 g/mol
• Exact Mass: 87.068413911 g/mol
• Topological Polar Surface Area (TPSA): 43.10 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.27
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• Butanamide
• 541-35-5
• n-Butyramide
• Butanimidic acid
• N-BUTYLAMIDE
• Butanoic acid, amide
• MFCD00041894
• n-C3H7C(O)NH2
• 9J6OR937VR
• CHEBI:50724
• butyrylamide
• NSC-8424
• UNII-9J6OR937VR
• Butyramid
• n-butanamide
• HSDB 5684
• NSC 8424
• EINECS 208-776-4
• AI3-24199
• BUTYRAMIDE [FHFI]
• N-BUTYRAMIDE [MI]
• N-BUTYLAMIDE [HSDB]
• C3H7C(O)NH2
• CHEMBL1231396
• DTXSID8060248
• FEMA NO. 4252
• DNSISZSEWVHGLH-UHFFFAOYSA-
• Butyramide, >=98.0% (T)
• NSC8424
• LMFA08010018
• AKOS008937485
• DB02121
• SY038223
• B0809
• CS-0130522
• FT-0623345
• EN300-61108
• D70204
• A829983
• Q5003189
• Z33546461
• InChI=1/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.9015	90.15%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Lysosomes	0.5593	55.93%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9616	96.16%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9202	92.02%
P-glycoprotein inhibitior	-	0.9863	98.63%
P-glycoprotein substrate	-	0.9498	94.98%
CYP3A4 substrate	-	0.7851	78.51%
CYP2C9 substrate	-	0.6044	60.44%
CYP2D6 substrate	-	0.8546	85.46%
CYP3A4 inhibition	-	0.9122	91.22%
CYP2C9 inhibition	-	0.8617	86.17%
CYP2C19 inhibition	-	0.8688	86.88%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	+	0.5418	54.18%
CYP2C8 inhibition	-	0.9927	99.27%
CYP inhibitory promiscuity	-	0.8974	89.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6440	64.40%
Eye corrosion	+	0.5823	58.23%
Eye irritation	+	0.9847	98.47%
Skin irritation	-	0.6087	60.87%
Skin corrosion	-	0.8314	83.14%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8484	84.84%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6909	69.09%
skin sensitisation	-	0.9491	94.91%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.7001	70.01%
Acute Oral Toxicity (c)	III	0.5962	59.62%
Estrogen receptor binding	-	0.9660	96.60%
Androgen receptor binding	-	0.9616	96.16%
Thyroid receptor binding	-	0.9005	90.05%
Glucocorticoid receptor binding	-	0.9366	93.66%
Aromatase binding	-	0.9124	91.24%
PPAR gamma	-	0.9018	90.18%
Honey bee toxicity	-	0.9902	99.02%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7932	79.32%
Fish aquatic toxicity	-	0.9569	95.69%

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	94.05%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.12%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	84.84%	90.17%
CHEMBL2581	P07339	Cathepsin D	83.98%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.78%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.58%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10927
• LOTUS: LTS0144345
• wikiData: Q5003189