Isobutyramide

Details

• Internal ID: 671b8b9e-5422-4bcd-83cd-fcb95e99abd6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides
• IUPAC Name: 2-methylpropanamide
• SMILES (Canonical): CC(C)C(=O)N
• SMILES (Isomeric): CC(C)C(=O)N
• InChI: InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
• InChI Key: WFKAJVHLWXSISD-UHFFFAOYSA-N
• Popularity: 318 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): 0.13
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 563-83-7
• 2-Methylpropanamide
• 2-Methylpropionamide
• Propanamide, 2-methyl-
• Isobutyrimidic acid
• Isobutylamide
• MFCD00008019
• 82UOE7B38Z
• NSC-8423
• dimethylacetoamide
• NSC 8423
• EINECS 209-265-9
• BRN 1737615
• UNII-82UOE7B38Z
• C-isopropylformamide
• 2-methyl-propanamide
• isobutyric acid amide
• Isobutyramide, 99%
• 68424-61-3
• 1-carbamoyl-1-methylethyl
• 4-02-00-00852 (Beilstein Handbook Reference)
• CHEMBL352219
• Glycerides, C16-18 and C18-unsatd. mono- and di-
• DTXSID1060340
• NSC8423
• CHEBI:193555
• BDBM50224866
• AKOS001084432
• CS-W019979
• NCI60_041854
• SY015332
• FT-0627380
• FT-0672107
• I0102
• EN300-17833
• W-105521
• Q10859786
• Z57046209
• InChI=1/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6
• IBO

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	-	0.7093	70.93%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.7435	74.35%
OATP2B1 inhibitior	-	0.8704	87.04%
OATP1B1 inhibitior	+	0.9849	98.49%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9385	93.85%
P-glycoprotein inhibitior	-	0.9896	98.96%
P-glycoprotein substrate	-	0.9859	98.59%
CYP3A4 substrate	-	0.8221	82.21%
CYP2C9 substrate	-	0.6044	60.44%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.9891	98.91%
CYP2C9 inhibition	-	0.9265	92.65%
CYP2C19 inhibition	-	0.9625	96.25%
CYP2D6 inhibition	-	0.9612	96.12%
CYP1A2 inhibition	-	0.9406	94.06%
CYP2C8 inhibition	-	0.9993	99.93%
CYP inhibitory promiscuity	-	0.9707	97.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.5241	52.41%
Eye corrosion	+	0.9616	96.16%
Eye irritation	+	0.9920	99.20%
Skin irritation	-	0.7051	70.51%
Skin corrosion	-	0.9351	93.51%
Ames mutagenesis	-	0.9337	93.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7992	79.92%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.9710	97.10%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5237	52.37%
Acute Oral Toxicity (c)	III	0.5413	54.13%
Estrogen receptor binding	-	0.9266	92.66%
Androgen receptor binding	-	0.8696	86.96%
Thyroid receptor binding	-	0.8770	87.70%
Glucocorticoid receptor binding	-	0.8684	86.84%
Aromatase binding	-	0.8806	88.06%
PPAR gamma	-	0.8860	88.60%
Honey bee toxicity	-	0.9536	95.36%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.9155	91.55%

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	94.04%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.86%	100.00%

Plants that contains it

• Cedrela odorata
• Dictamnus dasycarpus
• Xylocarpus granatum

Cross-Links

• PubChem: 68424
• LOTUS: LTS0211565
• wikiData: Q105015530