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Galegine
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Guanidine Alkaloid
| Canonical Smiles | CC(=CCN=C(N)N)C |
|---|---|
| InChI | InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9) |
| InChIKey | UVMLHMAIUVSYOL-UHFFFAOYSA-N |
| Formula | C6H13N3 |
| HBA | 1 |
| HBD | 2 |
| MW | 127.19 |
| Rotatable Bonds | 2 |
| TPSA | 64.4 |
| LogP | 0.23 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 127.11 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Galega lindblomi | Leguminosae/Fabaceae | Plantae | — |
Showing of synonyms
Galegine
Galegin
Isopentenyl guanidine
N-3,3-Dimethylallylguanidine
(3-Methylbut-2-enyl)guanidine
BRN 1754651
UNII-R469KQG1EF
R469KQG1EF
Isoamylene guanidine
Dimethylallylguanidine
ISOAMYLENEGUANIDINE
Guanidine, N-(3-methyl-2-buten-1-yl)-
GUANIDINE, (3-METHYL-2-BUTENYL)-
DTXSID10202659
3-04-00-00465 (Beilstein Handbook Reference)
3-METHYL-2-BUTENYLGUANIDINE
1-GUANIDINO-3-METHYL-BUTENE-2
DTXCID90125150
543-83-9
2-(3-methylbut-2-enyl)guanidine
CHEBI:5265
1-(3-Methylbut-2-en-1-yl)guanidine
N-(3-Methyl-2-buten-1-yl)guanidine
GALEGINE [MI]
C08303
N-3,3-dimethylallylguanidin
SCHEMBL868430
CHEMBL111469
SCHEMBL8342952
AKOS000276789
N-(3-methylbut-2-en-1-yl)guanidine
NCI60_041670
DB-337602
NS00094626
EN300-317748
Q27106696
Pubchem:
10983
Cas:
543-83-9
Zinc:
ZINC000000897460
Kegg Ligand:
C08303
Chebi:
5265
Nmrshiftdb2:
60026169
Chembl:
CHEMBL111469
Comptox:
DTXSID10202659
CPRiL:
197537
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.17
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.42
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -2.83
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.14
- Plasma Protein Binding
- -12.58
- 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
- 8.1
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.12
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.45
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.09
- Micronucleos
- Toxic
- 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
- 2.94
- Rat (Acute)
- 2.22
- Rat (Chronic Oral)
- 1.77
- Fathead Minnow
- 3.98
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 236.07
- Hydration Free Energy
- -6.98
- Log(D) at pH=7.4
- -1.26
- Log(P)
- -0.66
- Log S
- -1.37
- Log(Vapor Pressure)
- -4.1
- Melting Point
- 109.76
- pKa Acid
- 9.42
- pKa Basic
- 11.62
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Cytochrome P450 monooxygenase PikC | O87605 | PIKC_STRVZ | Streptomyces venezuelae | 3 | 0.9138 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7410 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7363 |
| Prolyl tripeptidyl peptidase | Q7MUW6 | PTP_PORGI | Porphyromonas gingivalis | 2 | 0.7310 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7239 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7005 |