Ethyl 2-methylbutanoate - Compound Card

Ethyl 2-methylbutanoate

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Ethyl 2-methylbutanoate

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Ester
Canonical Smiles CCOC(=O)C(CC)C
InChI InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3
InChIKey HCRBXQFHJMCTLF-UHFFFAOYSA-N
Formula C7H14O2
HBA 2
HBD 0
MW 130.19
Rotatable Bonds 3
TPSA 26.3
LogP 1.6
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 130.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Artemisia judaica Asteraceae Plantae 205369

Showing of synonyms

  • Saleh, MA (1985). Volatile components of Artemitisia monosperma and Artemisia judaica growing in Egyptian deserts.. Biochemical Systematics and Ecology,1985,13(3),265-269. [View]
Pubchem: 24020
Chebi: 88452
Nmrshiftdb2: 30101695
Metabolights: MTBLC88452
CPRiL: 417626

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
-3.76
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.79

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
-0.01
Plasma Protein Binding
17.17
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.82
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.86
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.11
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.98
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
2.39
Rat (Acute)
1.38
Rat (Chronic Oral)
1.76
Fathead Minnow
3.45
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
131.75
Hydration Free Energy
-2.45
Log(D) at pH=7.4
2.06
Log(P)
2.08
Log S
-1.78
Log(Vapor Pressure)
0.69
Melting Point
-67.38
pKa Acid
13.14
pKa Basic
4.92
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9942
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9942
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9206
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9206
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8878
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8878
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8777
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8777
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.8121
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.8121
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7994
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7994
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7952
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7952
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7934
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7934
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7916
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7916
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7903
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7903
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7876
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7876
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7870
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7870
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7866
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7866
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7862
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7862
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7838
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7838
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7818
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7818
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7785
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7785
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7768
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7768
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7735
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7735
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7706
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7706
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7670
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7670
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7619
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7619
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7617
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7617
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7612
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7612
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7612
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7612
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7611
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7611
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7597
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7597
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7565
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7565
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7542
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7542
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7529
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7529
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7492
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7492
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7491
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7491
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7459
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7459
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7449
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7449
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7440
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7440
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7430
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7430
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7423
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7423
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7418
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7418
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7416
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7416
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7395
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7395
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7380
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7380
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7374
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7374
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7368
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7368
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7338
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7338
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7332
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7332
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7324
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7324
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7312
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7312
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7302
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7302
Endoplasmin, putative Q8I0V4 Q8I0V4_PLAF7 Plasmodium falciparum 3 0.7300
Endoplasmin, putative Q8I0V4 Q8I0V4_PLAF7 Plasmodium falciparum 3 0.7300
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7298
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7298
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7281
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7281
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7240
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7240
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7234
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7234
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7233
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7233
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7220
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7220
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7211
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7211
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7183
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7183
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 3 0.7152
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 3 0.7152
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7103
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7103
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7095
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7095
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7091
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7091
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7088
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7088
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7087
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7087
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7085
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7085
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7061
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7061
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7053
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7053
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7043
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7043
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7016
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7016

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