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Isobutylamide
- Family: Plantae - Asteraceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpene Lactone
| Canonical Smiles | CC(C(=O)N)C |
|---|---|
| InChI | InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6) |
| InChIKey | WFKAJVHLWXSISD-UHFFFAOYSA-N |
| Formula | C4H9NO |
| HBA | 1 |
| HBD | 1 |
| MW | 87.12 |
| Rotatable Bonds | 1 |
| TPSA | 43.09 |
| LogP | 0.13 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 87.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Otanthus maritimus | Asteraceae | Plantae | 1155244 |
Showing of synonyms
Isobutylamide
Isobutyramide
2-Methylpropanamide
2-Methylpropionamide
Propanamide, 2-methyl-
Isobutyrimidic acid
Isopropylformamide
NSC 8423
EINECS 209-265-9
UNII-82UOE7B38Z
C-isopropylformamide
BRN 1737615
82UOE7B38Z
NSC-8423
DTXSID1060340
4-02-00-00852 (Beilstein Handbook Reference)
2methylpropanamide
2Methylpropionamide
2-methylpropanimidate
Propanamide, 2methyl
DTXCID8042054
209-265-9
Inchi=1/c4h9no/c1-3(2)4(5)6/h3h,1-2h3,(h2,5,6
Wfkajvhlwxsisd-uhfffaoysa-n
563-83-7
MFCD00008019
Dimethylacetoamide
2-methyl-propanamide
Isobutyric acid amide
Isobutyramide, 99%
Propane, 2-carbamoyl-
1-carbamoyl-1-methylethyl
CHEMBL352219
NSC8423
CHEBI:193555
DTXSID101304359
2-Amino-1,1-dimethyl-2-oxoethyl
BDBM50224866
AKOS001084432
CS-W019979
NCI60_041854
SY015332
DB-052904
DB-072139
I0102
NS00033514
EN300-17833
BRD-K54057105-001-01-2
Q10859786
Z57046209
IBO
- Jakupovic J, Boeker R, et al. (1988). Highly oxygenated guaianolides from Otanthus maritimus. Phytochemistry,1988,27(4),1135-1140. [View]
Pubchem:
68424
Cas:
563-83-7
Zinc:
ZINC000001484944
Chebi:
193555
Nmrshiftdb2:
10016899
Chembl:
CHEMBL352219
Comptox:
DTXSID1060340
Drugbank:
DB17705
Pdb Ligand:
IBO
Bindingdb:
50224866
CPRiL:
30201
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.57
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.44
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.62
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.0
- Plasma Protein Binding
- 5.56
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.08
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.27
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.52
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.81
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.31
- Rat (Acute)
- 1.48
- Rat (Chronic Oral)
- 1.65
- Fathead Minnow
- 2.65
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 219.97
- Hydration Free Energy
- -9.57
- Log(D) at pH=7.4
- 0.02
- Log(P)
- -0.44
- Log S
- -0.24
- Log(Vapor Pressure)
- -1.26
- Melting Point
- 99.93
- pKa Acid
- 11.5
- pKa Basic
- 4.12
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.8177 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.8177 |
| SKP1-like protein 1A | Q39255 | SKP1A_ARATH | Arabidopsis thaliana | 3 | 0.7449 |
| SKP1-like protein 1A | Q39255 | SKP1A_ARATH | Arabidopsis thaliana | 3 | 0.7449 |
| N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming) | Q91XE4 | ACY3_MOUSE | Mus musculus | 2 | 0.7353 |
| N-acyl-aromatic-L-amino acid amidohydrolase (carboxylate-forming) | Q91XE4 | ACY3_MOUSE | Mus musculus | 2 | 0.7353 |