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2-hydroxy-3-butenyl isothiocyanate
- Family: Plantae - Cruciferae-Brassicaceea
- Kingdom: Plantae
- Class: Thiocyanate
| Canonical Smiles | CC(C=C)CN=C=S |
|---|---|
| InChI | InChI=1S/C6H9NS/c1-3-6(2)4-7-5-8/h3,6H,1,4H2,2H3 |
| InChIKey | ISVIEXMVIMLCSG-UHFFFAOYSA-N |
| Formula | C6H9NS |
| HBA | 2 |
| HBD | 0 |
| MW | 127.21 |
| Rotatable Bonds | 3 |
| TPSA | 12.36 |
| LogP | 1.91 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 127.05 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Diplotaxis harra | Cruciferae-Brassicaceea | Plantae | 308281 |
Showing of synonyms
2-hydroxy-3-butenyl isothiocyanate
ISVIEXMVIMLCSG-UHFFFAOYSA-N
- 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]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.32
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.0
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.06
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.11
- Plasma Protein Binding
- 3.93
- 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
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.61
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.82
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.8
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.42
- 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
- 4.55
- Rat (Acute)
- 2.68
- Rat (Chronic Oral)
- 1.35
- Fathead Minnow
- 4.94
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 176.5
- Hydration Free Energy
- -1.28
- Log(D) at pH=7.4
- 1.52
- Log(P)
- 3.03
- Log S
- -2.4
- Log(Vapor Pressure)
- -0.26
- Melting Point
- -50.46
- pKa Acid
- 8.05
- pKa Basic
- 4.84
No predicted protein targets found for this compound.