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1-methyl-cyclobutene
- Family: Plantae - Euphorbiaceae
- Kingdom: Plantae
- Class: Terpenoid
| Canonical Smiles | CC1=CCC1 |
|---|---|
| InChI | InChI=1S/C5H8/c1-5-3-2-4-5/h3H,2,4H2,1H3 |
| InChIKey | AVPHQXWAMGTQPF-UHFFFAOYSA-N |
| Formula | C5H8 |
| HBA | 0 |
| HBD | 0 |
| MW | 68.12 |
| Rotatable Bonds | 0 |
| TPSA | 0.0 |
| LogP | 1.73 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 5 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 68.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Euphorbia clemente | Euphorbiaceae | Plantae | 3990 |
Showing of synonyms
1-methyl-cyclobutene
Cyclobutene, 1-methyl-
1489-60-7
1-methylcyclobutene
Methylcyclobutene
1-METHYLCYCLOBUT-1-ENE
DTXSID50164126
EN300-183038
No compound-protein relationship available.
SMILES: C1=CCC1
Level: 0
Mol. Weight: 68.12 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.18
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.32
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.13
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.21
- Plasma Protein Binding
- -2.73
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- 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
- 9.18
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.32
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.52
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.18
- 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
- 2.47
- Rat (Acute)
- 1.65
- Rat (Chronic Oral)
- 1.99
- Fathead Minnow
- 3.4
- 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
- 43.29
- Hydration Free Energy
- -0.17
- Log(D) at pH=7.4
- 1.33
- Log(P)
- 2.61
- Log S
- -2.31
- Log(Vapor Pressure)
- 2.2
- Melting Point
- -150.82
- pKa Acid
- 15.36
- pKa Basic
- 9.24
No predicted protein targets found for this compound.