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Trans-2-methyl cyclopentanol
- Family: Plantae - Capparaceae
- Kingdom: Plantae
- Class: Cyclopentane Derivative
| Canonical Smiles | O[C@@H]1CCC[C@H]1C |
|---|---|
| InChI | InChI=1S/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6-/m1/s1 |
| InChIKey | BVIJQMCYYASIFP-PHDIDXHHSA-N |
| Formula | C6H12O |
| HBA | 1 |
| HBD | 1 |
| MW | 100.16 |
| Rotatable Bonds | 0 |
| TPSA | 20.23 |
| LogP | 1.17 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 100.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gynandropsis gynandra | Capparaceae | Plantae | 190802 |
Showing of synonyms
Trans-2-methyl cyclopentanol
25144-04-1
(1R,2R)-2-methylcyclopentan-1-ol
Trans-2-Methylcyclopentan-1-ol
Cyclopentanol, 2-methyl-, (1R,2R)-rel-
EINECS 246-652-1
Trans-2-Methylcylopentanol
Trans-2-methyl-cyclopentanol
SCHEMBL622091
(1R,2R)-2-methylcyclopentanol
DTXSID00179821
Trans-2-Methylcyclopentanol, 97%
Cyclopentanol, 2-methyl-, (1R,2R)-
Rac-(1R,2R)-2-methylcyclopentan-1-ol
DB-257136
NS00027815
EN300-1635090
InChI=1/C6H12O/c1-5-3-2-4-6(5)7/h5-7H,2-4H2,1H3/t5-,6-/m1/s
No compound-protein relationship available.
SMILES: C1CCCC1
Level: 0
Mol. Weight: 100.16 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.7
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.36
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.14
- Plasma Protein Binding
- 32.51
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.66
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.63
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.24
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.15
- 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
- 0.08
- Rat (Acute)
- 1.83
- Rat (Chronic Oral)
- 1.89
- Fathead Minnow
- 2.61
- 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
- 153.42
- Hydration Free Energy
- -5.02
- Log(D) at pH=7.4
- 0.66
- Log(P)
- 1.2
- Log S
- -0.35
- Log(Vapor Pressure)
- -0.02
- Melting Point
- -1.21
- pKa Acid
- 14.17
- pKa Basic
- 6.82
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7138 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7138 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7015 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7015 |