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4-bromobut-1-ene
- Family: Plantae - Cannabaceae
- Kingdom: Plantae
- Class: Haloalkane
| Canonical Smiles | BrCCC=C |
|---|---|
| InChI | InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2 |
| InChIKey | DMAYBPBPEUFIHJ-UHFFFAOYSA-N |
| Formula | C4H7Br |
| HBA | 0 |
| HBD | 0 |
| MW | 135.0 |
| Rotatable Bonds | 2 |
| TPSA | 0.0 |
| LogP | 1.96 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 5 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 133.97 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Celtis africana | Cannabaceae | Plantae | 266494 |
Showing of synonyms
4-bromobut-1-ene
4-BROMO-1-BUTENE
5162-44-7
3-Butenyl bromide
1-Butene, 4-bromo-
Homoallyl bromide
1-Bromo-3-butene
QAF6NEE729
4-BROMOBUTENE-1
EINECS 225-937-4
ALLYLCARBINYL BROMIDE
DTXSID1063722
DTXCID7041045
4-Bromobutene
4-bromo-but-1-ene
MFCD00000258
4-bromo-1-buten
4-BROMO-1 BUTENE
4-bromobuten
3-butenylbromide
4-bromo-butene
4-bromo-1butene
4-bromo-l-butene
But-3-enyl bromide
4-Bromobutene-(1)
3-bromomethyl-1-propene
UNII-QAF6NEE729
SCHEMBL98693
4-Bromo-1-butene, 97%
GEO-00402
4-Bromo-1-butene, stab. with silver
AKOS005166833
AB00123
FB03113
GS-3646
DB-006677
B0920
CS-0008514
NS00032315
EN300-74262
D78125
InChI=1/C4H7Br/c1-2-3-4-5/h2H,1,3-4H
Q63392670
F8880-1792
- Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.47
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.15
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.99
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.18
- Plasma Protein Binding
- -9.18
- 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
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.19
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.91
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.83
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.26
- 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
- 3.27
- Rat (Acute)
- 1.84
- Rat (Chronic Oral)
- 1.97
- Fathead Minnow
- 3.84
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 95.58
- Hydration Free Energy
- -0.49
- Log(D) at pH=7.4
- 1.44
- Log(P)
- 2.56
- Log S
- -2.0
- Log(Vapor Pressure)
- 1.4
- Melting Point
- -96.0
- pKa Acid
- 13.14
- pKa Basic
- 7.12
No predicted protein targets found for this compound.