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N-(-4-methyl-sulphinyl-3-butenyl) isothiocyanate
- Family: Plantae - Capparaceae
- Kingdom: Plantae
- Class: Isothiocyanate
| Canonical Smiles | CS(=O)/C=C/CCN=C=S |
|---|---|
| InChI | InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+ |
| InChIKey | QKGJFQMGPDVOQE-HWKANZROSA-N |
| Formula | C6H9NOS2 |
| HBA | 3 |
| HBD | 0 |
| MW | 175.28 |
| Rotatable Bonds | 4 |
| TPSA | 29.43 |
| LogP | 1.37 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 175.01 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome chrysantha | Capparaceae | Plantae | 1522775 |
Showing of synonyms
N-(-4-methyl-sulphinyl-3-butenyl) isothiocyanate
Sulforaphene
592-95-0
Sulforaphen
Sulphoraphen
Raphanin
4-Isothiocyanato-1-(methylsulfinyl)-1-butene
(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene
1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-
SULFORAPHEN [MI]
4-METHYLSULFINYLBUT-3-ENYL ISOTHIOCYANATE
1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-(9CI)
889-720-1
Sulphoraphene
(R)-(E)-Sulforaphene
1-Methylsulfinylbutenyl isothiocyante
ISOTHIOCYANIC ACID, 4-(METHYLSULFINYL)-3-BUTENYL ESTER
(1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene
NCO9MC39IO
UNII-NCO9MC39IO
L-Sulphoraphene
S-Sulforaphene
(-)-Sulforaphene
CHEMBL49659
SCHEMBL2937706
QKGJFQMGPDVOQE-HWKANZROSA-N
2404-46-8
HY-N2450
AKOS006274434
AKOS040760048
FS65559
AC-34422
DA-48617
MS-22937
CS-0022676
F21504
(-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene
(1E)-4-isothiocyanato-1-(methylsulfinyl)-1-butene
Q7294040
4-Isothiocyanato-4R(methylsulfinyl)-1-butene
Rhaphanin
CPRiL:
57442
No scaffolds available.
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.33
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.110
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.100
- Plasma Protein Binding
- 20.5
- 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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.950
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.260
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.130
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.800
- 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
- 4.660
- Rat (Acute)
- 2.730
- Rat (Chronic Oral)
- 1.340
- Fathead Minnow
- 4.640
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 263.370
- Hydration Free Energy
- -5.730
- Log(D) at pH=7.4
- 0.350
- Log(P)
- 0.56
- Log S
- -2.15
- Log(Vapor Pressure)
- -2.51
- Melting Point
- 10.42
- pKa Acid
- 8.95
- pKa Basic
- 3.4
No predicted protein targets found for this compound.