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5-vinyl-2-oxazolidinethione
- Family: Plantae - Cruciferae-Brassicaceea
- Kingdom: Plantae
- Class: Thione
| Canonical Smiles | C=C[C@@H]1CNC(=S)O1 |
|---|---|
| InChI | InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1 |
| InChIKey | UZQVYLOFLQICCT-SCSAIBSYSA-N |
| Formula | C5H7NOS |
| HBA | 2 |
| HBD | 1 |
| MW | 129.18 |
| Rotatable Bonds | 1 |
| TPSA | 21.26 |
| LogP | 0.45 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.4 |
| Exact Mass | 129.02 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Diplotaxis harra | Cruciferae-Brassicaceea | Plantae | 308281 |
Showing of synonyms
5-vinyl-2-oxazolidinethione
Epigoitrin
1072-93-1
Goitrine
D-Goitrin
(R)-Goitrin
(r)-5-vinyloxazolidine-2-thione
2-Oxazolidinethione, 5-vinyl-, (R)-
Ethyl-p-methoxycinnamate
C5H7NOS
(R)-5-Ethenyl-2-oxazolidinethione
BA 51-090278
2-Oxazolidinethione, 5-ethenyl-, (R)-
2-Oxazolidinethione, 5-ethenyl-, (5R)-
(5R)-5-ethenyl-1,3-oxazolidine-2-thione
2N815D740R
R-5-Vinyl-2-oxazolidinethione
Epigotrin
AI3-52770
(R)-5-Vinyl-2-oxazolidinethione
UNII-2N815D740R
MFCD01709801
EPI-GOITRIN
GOITRIN, D-
Epigoitrin (optically pure)
GOITRIN, (+)-
CHEMBL442589
SCHEMBL3500968
CHEBI:183228
DTXSID501318342
HY-N0224
MSK40020
S9078
ZB1854
AKOS006276218
CCG-266110
FE42757
(+)-5-VINYL-2-OXAZOLIDINETHIONE
1ST40020
(5r)-5-vinyl-1,3-oxazolidine-2-thione
CS-0008262
Q27255092
- Hashem FA, Saleh MM (1999). Antimicrobial components of some cruciferae plants (Diplotaxis harra Forsk. and Erucaria microcarpa Boiss.).. Phytotherapy Research,1999,13(4),329-332. [View]
Pubchem:
3032313
Cas:
1072-93-1
Zinc:
ZINC000005226611
Chebi:
183228
Nmrshiftdb2:
60071426
Metabolights:
MTBLC183228
Chembl:
CHEMBL442589
CPRiL:
13397
SMILES: S=C1NCCO1
Level: 0
Mol. Weight: 129.18 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.01
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.97
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.6
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.09
- Plasma Protein Binding
- 22.05
- 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
- 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
- 6.09
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.43
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.11
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.43
- 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
- 1.31
- Rat (Acute)
- 2.89
- Rat (Chronic Oral)
- 1.38
- Fathead Minnow
- 3.7
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 247.2
- Hydration Free Energy
- -5.53
- Log(D) at pH=7.4
- 0.68
- Log(P)
- 0.39
- Log S
- -0.93
- Log(Vapor Pressure)
- -1.55
- Melting Point
- 70.98
- pKa Acid
- 10.22
- pKa Basic
- 0.02
No predicted protein targets found for this compound.