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2-methylpropyl isothiocyanate
- Family: Plantae - Moringaceae
- Kingdom: Plantae
-
Class: Thiocyanate
- Subclass: Isothiocyanate
| Canonical Smiles | CC(CN=C=S)C |
|---|---|
| InChI | InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3 |
| InChIKey | NSDDRJXKROCWRZ-UHFFFAOYSA-N |
| Formula | C5H9NS |
| HBA | 2 |
| HBD | 0 |
| MW | 115.2 |
| Rotatable Bonds | 2 |
| TPSA | 12.36 |
| LogP | 1.75 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 115.05 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Moringa peregrina | Moringaceae | Plantae | 161031 |
Showing of synonyms
2-methylpropyl isothiocyanate
Isobutyl isothiocyanate
1-Isothiocyanato-2-methylpropane
I-Butyl isothiocyanate
Propane, 1-isothiocyanato-2-methyl-
Isothiocyanic acid, isobutyl ester
EINECS 209-733-2
UNII-A498ZC6Z4F
BRN 1740371
A498ZC6Z4F
NSDDRJXKROCWRZ-UHFFFAOYSA-
DTXSID10207846
4-04-00-00653 (Beilstein Handbook Reference)
ISOBUTYL ISOTHIOCYANATE [FHFI]
2-METHYL-1-PROPYL ISOTHIOCYANATE
Isobutyl isothiocyanic acid
DTXCID60130337
Propane, 1-isothiocyanato-2-methyl-(9CI)
Inchi=1/c5h9ns/c1-5(2)3-6-4-7/h5h,3h2,1-2h3
Nsddrjxkrocwrz-uhfffaoysa-n
591-82-2
1-isothiocyanato-2-methyl-propane
Isothiocyanic Acid Isobutyl Ester
CHEMBL3593941
Isobutylisothiocyanate
MFCD00022062
Isobutyl-isothiocyanate
2-methylpropylisothiocyanate
SCHEMBL841951
1-Isothiocyanato-2-methylpropane #
Isobutyl isothiocyanate, AldrichCPR
BBL027869
BDBM50104736
STK399808
AKOS000212504
DB-016590
I0186
NS00022452
Propane, 1-isothiocyanato-2-methyl- (9CI)
EN300-18640
D91096
Q27273617
Z87001659
- Kær A, Malver O, et al. (1979). Isothiocyanates in Myrosinase-treated Seeds Extract of Moringa Peregrina. Phytochemistry, 1979, 18(9), 1485-1487. [View]
Pubchem:
68960
Cas:
591-82-2
Zinc:
ZINC000001846032
Nmrshiftdb2:
20200808
Chembl:
CHEMBL3593941
Comptox:
DTXSID10207846
Bindingdb:
50104736
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.36
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.87
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.2
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.13
- Plasma Protein Binding
- 4.36
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- 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
- 9.06
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.77
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.96
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.86
- 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
- 4.3
- Rat (Acute)
- 2.73
- Rat (Chronic Oral)
- 1.36
- Fathead Minnow
- 5.21
- 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
- 161.71
- Hydration Free Energy
- -0.87
- Log(D) at pH=7.4
- 1.67
- Log(P)
- 2.78
- Log S
- -2.46
- Log(Vapor Pressure)
- 0.07
- Melting Point
- -27.46
- pKa Acid
- 8.82
- pKa Basic
- 4.98
No predicted protein targets found for this compound.