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2-methylbutanoic acid
- Family: Plantae - Brassicaceae
- Kingdom: Plantae
- Class: Monocarboxylic Acid
| Canonical Smiles | CC(C(=O)O)CC |
|---|---|
| InChI | InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7) |
| InChIKey | WLAMNBDJUVNPJU-UHFFFAOYSA-N |
| Formula | C5H10O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 102.13 |
| Rotatable Bonds | 2 |
| TPSA | 37.3 |
| LogP | 1.12 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 102.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Brassica oleracea | Brassicaceae | Plantae | 3712 |
Showing of synonyms
2-methylbutanoic acid
2-METHYLBUTYRIC ACID
116-53-0
DL-2-Methylbutyric acid
Butanoic acid, 2-methyl-
Carbomer 934
Ethylmethylacetic acid
2-Methyl butyric acid
600-07-7
Methylethylacetic acid
2-Methybutyric acid
Active valeric acid
Butyric acid, 2-methyl-
Alpha-Methylbutyric acid
9007-16-3
Methylbutyric acid
(+/-)-2-Methylbutyric acid
2-methyl-butanoic acid
FEMA No. 2695
Alpha-methyl butyric Acid
NSC 7304
2-methyl-butyric acid
PX7ZNN5GXK
MFCD00002669
.alpha.-Methylbutyric acid
DL-2-Methyl-d3-butyricAcid
DTXSID5021621
CHEBI:37070
NSC-7304
Synthalen M
Acrypol 934
Carbopol 934
DTXCID301621
Valeric acid, active
Carbomer 934 (Technical Grade)
Butanoic acid, methyl-
Methylbutyricacid
2-Methylbutyric acid (VAN)
CAS-116-53-0
Carbopol 974P
2-Methylbutyric acid (natrual)
(+)-2-methylbutanoic acid
UNII-PX7ZNN5GXK
EINECS 204-145-2
EINECS 209-982-7
(R)-2-Methylbutyric Acid-d3
(1)-2-Methylbutyric acid
BRN 1098537
AI3-24202
MFCD09029093
Ethylmethylacetate
2-Ethylpropionate
2-Methyl Butyrate
2-METHYLBUTANOIC ACID (DL)
2-Methylbutanoicacid
Pokty(acrylic acid)
DL-2-Methylbutyrate
2-Ethylpropionic acid
D-2-Methyl Butyrate
DL-2-Methy Butyrate
Butane-2-carboxylic acid
Rac-2-methylbutanoic acid
D-2-Methyl Butyric acid
DL-2-Methy Butyric acid
(+/-)-2-Methylbutyrate
EC 204-145-2
SCHEMBL49960
2-Methyl-Butyric Acid Anion
2-Methylbutyric acid, 98%
(RS)-2-methyl-butyric acid
4-02-00-00889 (Beilstein Handbook Reference)
MLS001055480
Carbomer 934 [USAN:NF]
CHEMBL1160012
NSC7304
(.+/-.)-2-Methylbutanoic acid
HMS2270O06
2-METHYLBUTYRIC ACID, DL-
1346617-08-0
2-METHYLBUTYRIC ACID [FCC]
2-METHYLBUTYRIC ACID [FHFI]
Tox21_201807
Tox21_303584
LMFA01020072
2-Methylbutyric acid, >=98%, FG
Butanoic acid, 2-methyl-, (+ -)
DL-.ALPHA.-METHYLBUTYRIC ACID
AKOS000121120
AKOS016843247
CS-W001942
FC44408
SB47880
NCGC00090971-01
NCGC00090971-02
NCGC00257513-01
NCGC00259356-01
2-Methylbutyric acid, analytical standard
FM159331
PD041098
SMR000112113
SY115833
Methyl-2 Butyric Acid (Optically Active)
DB-003300
M0181
NS00007338
EN300-27063
C18319
Q209433
(+/-)-2-Methylbutyric acid, natural, >=98%, FG
F0001-0289
Z237374874
(2R)-(-)-2-methylbutyric acid
R)-(-)-2-methylbutanoic acid
Pubchem:
8314
Cas:
116-53-0
Kegg Ligand:
C18319
Chebi:
37070
Nmrshiftdb2:
20026349
Metabolights:
MTBLC37070
Chembl:
CHEMBL1160012
Comptox:
DTXSID5021621
CPRiL:
53162
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.68
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.74
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.22
- Plasma Protein Binding
- 13.01
- 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
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.31
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.2
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.77
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.2
- 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
- 2.08
- Rat (Acute)
- 1.62
- Rat (Chronic Oral)
- 2.15
- Fathead Minnow
- 3.35
- 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
- 182.98
- Hydration Free Energy
- -5.51
- Log(D) at pH=7.4
- -0.64
- Log(P)
- 1.39
- Log S
- -0.22
- Log(Vapor Pressure)
- -0.75
- Melting Point
- -14.67
- pKa Acid
- 4.69
- pKa Basic
- 7.59
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.8223 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7919 |
| Branched-chain-amino-acid aminotransferase, mitochondrial | O15382 | BCAT2_HUMAN | Homo sapiens | 3 | 0.7910 |
| Gastrotropin | Q6IMW5 | Q6IMW5_DANRE | Danio rerio | 2 | 0.7906 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7887 |
| Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7885 |
| Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 2 | 0.7875 |
| Aldo-keto reductase family 1 member C2 | P52895 | AK1C2_HUMAN | Homo sapiens | 2 | 0.7845 |
| NPC intracellular cholesterol transporter 1 | O15118 | NPC1_HUMAN | Homo sapiens | 2 | 0.7840 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7828 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7812 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7747 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7688 |
| Retinoic acid receptor RXR-alpha | P19793 | RXRA_HUMAN | Homo sapiens | 2 | 0.7682 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7674 |
| Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7624 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7592 |
| Aldo-keto reductase family 1 member C1 | Q04828 | AK1C1_HUMAN | Homo sapiens | 2 | 0.7586 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P50172 | DHI1_MOUSE | Mus musculus | 2 | 0.7569 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7531 |
| Trichodiene synthase | P13513 | TRI5_FUSSP | Fusarium sporotrichioides | 2 | 0.7517 |
| Sulfotransferase 2B1 | O00204 | ST2B1_HUMAN | Homo sapiens | 2 | 0.7477 |
| Mineralocorticoid receptor | P08235 | MCR_HUMAN | Homo sapiens | 2 | 0.7366 |
| Cytochrome P450 monooxygenase | Q5YNS8 | Q5YNS8_NOCFA | Nocardia farcinica | 2 | 0.7339 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7327 |
| Aldo-keto reductase family 1 member D1 | P51857 | AK1D1_HUMAN | Homo sapiens | 2 | 0.7280 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7226 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7143 |
| Aromatase | P11511 | CP19A_HUMAN | Homo sapiens | 2 | 0.7090 |
| Steroid 17-alpha-hydroxylase/17,20 lyase | P05093 | CP17A_HUMAN | Homo sapiens | 2 | 0.7089 |
| Rhodopsin | P02699 | OPSD_BOVIN | Bos taurus | 2 | 0.7083 |
| Steroid Delta-isomerase | P00947 | SDIS_COMTE | Comamonas testosteroni | 2 | 0.7073 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 2 | 0.7047 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7018 |