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1,5-hexadiene
- Family: Plantae - Piperaceae
- Kingdom: Plantae
-
Class: Alphatic Alkene
- Subclass: Diene
| Canonical Smiles | C=CCCC=C |
|---|---|
| InChI | InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 |
| InChIKey | PYGSKMBEVAICCR-UHFFFAOYSA-N |
| Formula | C6H10 |
| HBA | 0 |
| HBD | 0 |
| MW | 82.15 |
| Rotatable Bonds | 3 |
| TPSA | 0.0 |
| LogP | 2.14 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 6 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.33 |
| Exact Mass | 82.08 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Piper capense | Piperaceae | Plantae | 247681 |
Showing of synonyms
1,5-hexadiene
592-42-7
Hexa-1,5-diene
Diallyl
Biallyl
Hexadiene (DOT)
Alpha,omega-Hexadiene
.alpha.,.omega.-Hexadiene
EINECS 209-754-7
UNII-4MTZ4764FI
NSC 60690
4MTZ4764FI
DTXSID4049323
NSC-60690
CH2=CHCH2CH2CH=CH2
DTXCID9029279
Alpha,omegaHexadiene
Inchi=1/c6h10/c1-3-5-6-4-2/h3-4h,1-2,5-6h
Pygskmbevaiccr-uhfffaoysa-n
Un2458
1,5-Hexadiene, 97%
CHEMBL31747
BCP08456
NSC60690
Tox21_202852
MFCD00008666
AKOS015960557
NCGC00260398-01
CAS-592-42-7
H0084
NS00020101
EN300-105621
F14840
A832222
Q161551
25067-96-3
- Debebe E, Dessalegn T, et al. (2018). Chemical constituents and antioxidant activities of the fruits extracts of Piper capense. Bull. Chem. Soc. Ethiop. 2018, 32(1), 167-174. [View]
Pubchem:
11598
Cas:
592-42-7
Zinc:
ZINC000001690408
Nmrshiftdb2:
20096452
Chembl:
CHEMBL31747
Comptox:
DTXSID4049323
CPRiL:
158362
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -3.85
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.1
- 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)
- 0.4
- Plasma Protein Binding
- -0.51
- 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
- 8.17
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.42
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.8
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.69
- 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
- 2.87
- Rat (Acute)
- 2.07
- Rat (Chronic Oral)
- 2.1
- Fathead Minnow
- 3.86
- 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
- 60.53
- Hydration Free Energy
- 0.98
- Log(D) at pH=7.4
- 1.77
- Log(P)
- 2.92
- Log S
- -2.86
- Log(Vapor Pressure)
- 1.96
- Melting Point
- -125.0
- pKa Acid
- 11.47
- pKa Basic
- 8.25
No predicted protein targets found for this compound.