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5,5-dimethyl-oxazolidine-2-thione
- Family: Plantae - Moringaceae
- Kingdom: Plantae
-
Class: Thiocyanate
- Subclass: Isothiocyanate
| Canonical Smiles | S=C1NCC(O1)(C)C |
|---|---|
| InChI | InChI=1S/C5H9NOS/c1-5(2)3-6-4(8)7-5/h3H2,1-2H3,(H,6,8) |
| InChIKey | KQFUFUCGYCUHEV-UHFFFAOYSA-N |
| Formula | C5H9NOS |
| HBA | 2 |
| HBD | 1 |
| MW | 131.2 |
| Rotatable Bonds | 0 |
| TPSA | 21.26 |
| LogP | 0.67 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 131.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Moringa peregrina | Moringaceae | Plantae | 161031 |
Showing of synonyms
5,5-dimethyl-oxazolidine-2-thione
5,5-dimethyl-1,3-oxazolidine-2-thione
3980-52-7
5,5'-Dimethyl-2-thiooxazolidone
2-Oxazolidinethione, 5,5-dimethyl-
XN26Z74DZE
NSC-79164
5,5-dimethyloxazolidine-2-thione
NSC79164
NSC 79164
AI3-52412
UNII-XN26Z74DZE
NCIOpen2_000919
DTXSID20192875
AKOS006350906
5,5-DIMETHYL-2-MERCAPTOOXAZOLINE
5,5-DIMETHYL-2-OXAZOLIDINETHIONE
DS-004316
- Kær A, Malver O, et al. (1979). Isothiocyanates in Myrosinase-treated Seeds Extract of Moringa Peregrina. Phytochemistry, 1979, 18(9), 1485-1487. [View]
Pubchem:
3034515
Cas:
3980-52-7
Zinc:
ZINC000005762377
Nmrshiftdb2:
70057038
Comptox:
DTXSID20192875
No compound-protein relationship available.
SMILES: S=C1NCCO1
Level: 0
Mol. Weight: 131.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.89
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.840
- Human Oral Bioavailability 50%
- 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)
- 0.110
- Plasma Protein Binding
- 4.86
- 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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.700
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.020
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.230
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.930
- 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
- 2.670
- Rat (Acute)
- 3.010
- Rat (Chronic Oral)
- 1.160
- Fathead Minnow
- 3.170
- 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
- 232.550
- Hydration Free Energy
- -5.240
- Log(D) at pH=7.4
- 0.960
- Log(P)
- 0.29
- Log S
- -0.76
- Log(Vapor Pressure)
- -0.74
- Melting Point
- 102.84
- pKa Acid
- 10.84
- pKa Basic
- 0.34