Select a section from the left sidebar
3-butenyl isothiocyanate
- Family: Plantae - Cruciferae-Brassicaceea
- Kingdom: Plantae
- Class: Thiocyanate
| Canonical Smiles | C=CCCN=C=S |
|---|---|
| InChI | InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 |
| InChIKey | SKIHGKNFJKJXPX-UHFFFAOYSA-N |
| Formula | C5H7NS |
| HBA | 2 |
| HBD | 0 |
| MW | 113.18 |
| Rotatable Bonds | 3 |
| TPSA | 12.36 |
| LogP | 1.67 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.4 |
| Exact Mass | 113.03 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Diplotaxis harra | Cruciferae-Brassicaceea | Plantae | 308281 |
Showing of synonyms
3-butenyl isothiocyanate
3386-97-8
4-isothiocyanatobut-1-ene
1-Butene, 4-isothiocyanato-
Isothiocyanic acid, 3-butenyl ester
4-Isothiocyanato-1-butene
UNII-13O98H1EW1
13O98H1EW1
EINECS 222-209-8
1-Butene 4-isothiocyanate
FEMA NO. 4418
DTXSID30187494
3-BUTENYL ISOTHIOCYANATE [FHFI]
DTXCID40109985
222-209-8
Bylitc
Skihgknfjkjxpx-uhfffaoysa-n
Isothiocyanic Acid 3-Buten-1-yl Ester
3-Buten-1-yl Isothiocyanate
But-3-enyl isothiocyanate
CHEMBL3593942
Isothiocyanic acid, 3-butenyl ester (6CI,7CI,8CI)
MFCD00191660
1-Butene-4-isothiocyanate
4-Isothiocyanato-1-butene #
SCHEMBL434534
CHEBI:138747
BDBM50104735
NSC782921
AKOS000276673
4-Isothiocyanato-1-butene, AldrichCPR
NSC-782921
I0443
NS00022069
EN300-216195
Q27251535
Z1255360772
- 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:
76922
Cas:
3386-97-8
Zinc:
ZINC000002556931
Chebi:
138747
Nmrshiftdb2:
60018534
Chembl:
CHEMBL3593942
Comptox:
DTXSID30187494
Bindingdb:
50104735
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.27
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.91
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.13
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.13
- Plasma Protein Binding
- 4.34
- 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
- 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
- 9.18
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.46
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.07
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.49
- 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
- 4.17
- Rat (Acute)
- 2.71
- Rat (Chronic Oral)
- 1.51
- Fathead Minnow
- 5.08
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 169.42
- Hydration Free Energy
- -1.39
- Log(D) at pH=7.4
- 1.41
- Log(P)
- 2.46
- Log S
- -2.05
- Log(Vapor Pressure)
- -0.19
- Melting Point
- -41.78
- pKa Acid
- 8.1
- pKa Basic
- 4.21
No predicted protein targets found for this compound.