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Isopropyl isothiocyanate
- Family: Plantae - Moringaceae
- Kingdom: Plantae
- Class: Thiocyanate
| Canonical Smiles | CC(N=C=S)C |
|---|---|
| InChI | InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3 |
| InChIKey | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
| Formula | C4H7NS |
| HBA | 2 |
| HBD | 0 |
| MW | 101.17 |
| Rotatable Bonds | 1 |
| TPSA | 12.36 |
| LogP | 1.5 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.75 |
| Exact Mass | 101.03 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Diplotaxis harra | Cruciferae-Brassicaceea | Plantae | 308281 |
| 2 | Erucaria microcarpa | Cruciferae-Brassicaceea | Plantae | 1078594 |
| 3 | Moringa peregrina | Moringaceae | Plantae | 161031 |
Showing of synonyms
Isopropyl isothiocyanate
2253-73-8
2-Isothiocyanatopropane
Propane, 2-isothiocyanato-
Putranjivine
Isothiocyanic acid, isopropyl ester
UNII-46561PKP9T
PUTRANJIVIN
EINECS 218-851-3
2-PROPYL ISOTHIOCYANATE
FEMA NO. 4425
DTXSID60177045
ISOPROPYL ISOTHIOCYANATE [FHFI]
Isopropyl isothiocyanic acid
DTXCID4099536
218-851-3
Inchi=1/c4h7ns/c1-4(2)5-3-6/h4h,1-2h
Vhbfeibmzhewsx-uhfffaoysa-n
Isopropylisothiocyanate
Isothiocyanic Acid Isopropyl Ester
MFCD00037830
46561PKP9T
Iso-propylisothiocyanate
2-Isothiocyanatopropane #
SCHEMBL213474
Isopropyl isothiocyanate, 97%
CHEMBL2208211
BDBM50096277
AKOS000101197
AS-17372
BP-12933
I0520
NS00021871
EN300-17584
Q27258900
Z56964589
F0001-0793
- 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]
- Kær A, Malver O, et al. (1979). Isothiocyanates in Myrosinase-treated Seeds Extract of Moringa Peregrina. Phytochemistry, 1979, 18(9), 1485-1487. [View]
Pubchem:
75263
Cas:
2253-73-8
Zinc:
ZINC000001841344
Nmrshiftdb2:
20047426
Chembl:
CHEMBL2208211
Comptox:
DTXSID60177045
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.33
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.73
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.22
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.08
- Plasma Protein Binding
- 4.01
- 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
- 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
- 8.04
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.39
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.97
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.56
- 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
- 3.67
- Rat (Acute)
- 2.67
- Rat (Chronic Oral)
- 1.28
- Fathead Minnow
- 5.45
- 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
- 139.96
- Hydration Free Energy
- -1.14
- Log(D) at pH=7.4
- 1.38
- Log(P)
- 2.27
- Log S
- -1.93
- Log(Vapor Pressure)
- 0.42
- Melting Point
- -15.0
- pKa Acid
- 10.62
- pKa Basic
- 4.01
No predicted protein targets found for this compound.