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Methyl 4-isothiocyanatobutyrate
- Family: Plantae - Cruciferae-Brassicaceea
- Kingdom: Plantae
- Class: Thiocyanate
| Canonical Smiles | S=C=NCCCC(=O)OC |
|---|---|
| InChI | InChI=1S/C6H9NO2S/c1-9-6(8)3-2-4-7-5-10/h2-4H2,1H3 |
| InChIKey | RIAAMQLODIETQE-UHFFFAOYSA-N |
| Formula | C6H9NO2S |
| HBA | 4 |
| HBD | 0 |
| MW | 159.21 |
| Rotatable Bonds | 4 |
| TPSA | 38.66 |
| LogP | 1.04 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 159.04 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Diplotaxis harra | Cruciferae-Brassicaceea | Plantae | 308281 |
Showing of synonyms
Methyl 4-isothiocyanatobutyrate
Methyl 4-isothiocyanatobutanoate
62210-26-8
DTXSID40407074
DTXCID60357926
871-688-5
METHYL4-ISOTHIOCYANATOBUTANOATE
MFCD00060423
SCHEMBL13664664
MCA21026
AKOS009031282
BS-38345
EN300-13314
- 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)
- -4.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.090
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.11
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.160
- Plasma Protein Binding
- 11.86
- 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
- Inhibitor
- CYP 2C19 Substrate
- Non-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
- 5.240
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.250
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.090
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.080
- 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
- 4.120
- Rat (Acute)
- 2.710
- Rat (Chronic Oral)
- 1.360
- Fathead Minnow
- 4.290
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 239.060
- Hydration Free Energy
- -4.740
- Log(D) at pH=7.4
- 0.770
- Log(P)
- 1.47
- Log S
- -1.89
- Log(Vapor Pressure)
- -1.85
- Melting Point
- -23.22
- pKa Acid
- 9.98
- pKa Basic
- 4.25
No predicted protein targets found for this compound.