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Cis-2-(1,1-dimethylethyl)-1,2-dimethyl-cyclopropanecarboxylic acid, methyl ester
- Family: Plantae - Cannabaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | [C@]1([C@@](C1)(C)C(C)(C)C)(C(=O)OC)C |
|---|---|
| InChI | InChI=1S/C11H20O2/c1-9(2,3)11(5)7-10(11,4)8(12)13-6/h7H2,1-6H3/t10-,11+/m0/s1 |
| InChIKey | NXIPJVTUXCOECY-WDEREUQCSA-N |
| Formula | C11H20O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 184.28 |
| Rotatable Bonds | 1 |
| TPSA | 26.3 |
| LogP | 2.62 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.91 |
| Exact Mass | 184.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Celtis africana | Cannabaceae | Plantae | 266494 |
Showing of synonyms
Cis-2-(1,1-dimethylethyl)-1,2-dimethyl-cyclopropanecarboxylic acid, methyl ester
- Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
No compound-protein relationship available.
SMILES: C1CC1
Level: 0
Mol. Weight: 184.28 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.43
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.02
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.69
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.24
- Plasma Protein Binding
- 65.16
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 9.7
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.29
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.4
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.08
- 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
- 0.82
- Rat (Acute)
- 1.68
- Rat (Chronic Oral)
- 1.42
- Fathead Minnow
- 3.75
- 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
- 214.38
- Hydration Free Energy
- -2.03
- Log(D) at pH=7.4
- 3.02
- Log(P)
- 3.59
- Log S
- -3.24
- Log(Vapor Pressure)
- -0.96
- Melting Point
- 1.95
- pKa Acid
- 12.44
- pKa Basic
- 5.66
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7854 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7684 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7169 |