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1-methyl aconitic acid
- Family: Plantae - Dracaenaceae
- Kingdom: Plantae
- Class: Tricarboxylic Acid
| Canonical Smiles | COC(=O)/C=C(/C(=O)O)\CC(=O)O |
|---|---|
| InChI | InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h3H,2H2,1H3,(H,8,9)(H,11,12)/b4-3+ |
| InChIKey | KWOSOVKISOWWKG-ONEGZZNKSA-N |
| Formula | C7H8O6 |
| HBA | 4 |
| HBD | 2 |
| MW | 188.13 |
| Rotatable Bonds | 4 |
| TPSA | 100.9 |
| LogP | -0.35 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.29 |
| Exact Mass | 188.03 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sansevieria trifasciata | Dracaenaceae | Plantae | 39534 |
Showing of synonyms
1-methyl aconitic acid
Pubchem:
92015981
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.8
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -5.140
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.070
- Plasma Protein Binding
- 24.4
- 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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.200
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.910
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.360
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.110
- Micronucleos
- Toxic
- 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
- 9.270
- Rat (Acute)
- 1.950
- Rat (Chronic Oral)
- 2.610
- Fathead Minnow
- 3.690
- 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
- 283.220
- Hydration Free Energy
- -7.460
- Log(D) at pH=7.4
- -2.740
- Log(P)
- -0.29
- Log S
- -0.66
- Log(Vapor Pressure)
- -6.44
- Melting Point
- 133.92
- pKa Acid
- 2.8
- pKa Basic
- 6.9
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Farnesyl pyrophosphate synthase | P14324 | FPPS_HUMAN | Homo sapiens | 3 | 0.7577 |
| N-acetylglutamate synthase, mitochondrial | Q8N159 | NAGS_HUMAN | Homo sapiens | 3 | 0.7562 |
| Peptidoglycan recognition protein 1 | Q9GK12 | PGRP1_CAMDR | Camelus dromedarius | 3 | 0.7157 |
| Peptide deformylase | P0A6K3 | DEF_ECOLI | Escherichia coli | 3 | 0.7016 |