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4-methylthiobutyl isothiocyanate
- Family: Plantae - Capparaceae
- Kingdom: Plantae
- Class: Isothiocyanate
| Canonical Smiles | CSCCCCN=C=S |
|---|---|
| InChI | InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3 |
| InChIKey | IHQDGXUYTSZGOG-UHFFFAOYSA-N |
| Formula | C6H11NS2 |
| HBA | 3 |
| HBD | 0 |
| MW | 161.3 |
| Rotatable Bonds | 5 |
| TPSA | 12.36 |
| LogP | 2.23 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 161.03 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Cleome chrysantha | Capparaceae | Plantae | 1522775 |
Showing of synonyms
4-methylthiobutyl isothiocyanate
Erucin
1-isothiocyanato-4-methylsulfanylbutane
4-(Methylthio)butyl isothiocyanate
CCRIS 9056
UNII-CTE370DL3U
CTE370DL3U
1-isothiocyanato-4-(methylsulfanyl)butane
Butane, 1-isothiocyanato-4-(methylthio)-
FEMA NO. 4414
Isothiocyanic acid, 4-(methylthio)butyl ester
DTXSID80196117
4-(METHYLTHIO)BUTYL ISOTHIOCYANATE [FHFI]
DTXCID90118608
1-Isothiocyanato-4-(methylsulphanyl)butane
630-604-5
Ihqdgxuytszgog-uhfffaoysa-n
4430-36-8
4-(METHYLTHIOL)-1-(ISOTHIOCYANATO)BUTANE
(4-isothiocyanatobutyl)(methyl)sulfane
1-isothiocyanato-4-(methylthio)butane
4-methyl thiobutyl isothiocyanate
CCRIS 9056(Erucin)?
SCHEMBL435774
CHEMBL2151143
CHEBI:180130
1-isothiocyanato-4-methylthiobutane
BDBM50104737
MFCD01656048
1-isothiocyanato-4-methylsulanylbutane
AKOS006278172
AT33616
FM25965
1-isothiocyanato-4-(methylthio)-butane
DA-49734
HY-121323
CS-0081434
E1455
NS00122221
Q27275769
4-Methylsulfanyl-butyl isothiocyanate1-isotiocyanato-4-methylsulfanyl-butaneerucin
Pubchem:
78160
Cas:
4430-36-8
Zinc:
ZINC000002383009
Chebi:
180130
Nmrshiftdb2:
70002282
Chembl:
CHEMBL2151143
Comptox:
DTXSID80196117
Bindingdb:
50104737
CPRiL:
196635
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.41
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.130
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.25
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.230
- Plasma Protein Binding
- 3.78
- 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
- 9.930
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.690
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.190
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.000
- 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
- 4.510
- Rat (Acute)
- 2.730
- Rat (Chronic Oral)
- 1.330
- Fathead Minnow
- 4.860
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 251.090
- Hydration Free Energy
- -3.520
- Log(D) at pH=7.4
- 1.380
- Log(P)
- 2.66
- Log S
- -2.91
- Log(Vapor Pressure)
- -2.18
- Melting Point
- -36.51
- pKa Acid
- 9.07
- pKa Basic
- 3.4
No predicted protein targets found for this compound.