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Tashiromine
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | OC[C@H]1CCCN2[C@@H]1CCC2 |
|---|---|
| InChI | InChI=1S/C9H17NO/c11-7-8-3-1-5-10-6-2-4-9(8)10/h8-9,11H,1-7H2/t8-,9-/m1/s1 |
| InChIKey | DATGBSBEMJWBMW-RKDXNWHRSA-N |
| Formula | C9H17NO |
| HBA | 2 |
| HBD | 1 |
| MW | 155.24 |
| Rotatable Bonds | 1 |
| TPSA | 23.47 |
| LogP | 0.85 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 155.13 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Crotalaria emarginella | Leguminosae/Fabaceae | Plantae | 1132599 |
| 2 | Crotalaria fascicularis | Leguminosae/Fabaceae | Plantae | 1132202 |
| 3 | Crotalaria phillipsiae | Leguminosae/Fabaceae | Plantae | 3086461 |
| 4 | Crotalaria spinosa | Leguminosae/Fabaceae | Plantae | 1232590 |
Showing of synonyms
Tashiromine
(+)-tashiromine
(8S,8aR)-octahydroindolizin-8-ylmethanol
CHEBI:48704
[(8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methanol
((8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl)methanol
DATGBSBEMJWBMW-RKDXNWHRSA-N
Q27121343
Pubchem:
11019091
Zinc:
ZINC000064624758
Chebi:
48704
Nmrshiftdb2:
70018861
Metabolights:
MTBLC48704
No compound-protein relationship available.
SMILES: C1CCN(C12)CCCC2
Level: 0
Mol. Weight: 155.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.02
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.990
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.77
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.090
- Plasma Protein Binding
- 25.76
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-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
- 11.670
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.500
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.840
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.220
- 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
- 1.800
- Rat (Acute)
- 2.000
- Rat (Chronic Oral)
- 1.590
- Fathead Minnow
- 2.940
- 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
- 256.150
- Hydration Free Energy
- -7.440
- Log(D) at pH=7.4
- -0.280
- Log(P)
- 0.22
- Log S
- 0.26
- Log(Vapor Pressure)
- -2.5
- Melting Point
- 56.9
- pKa Acid
- 12.06
- pKa Basic
- 10.87
No predicted protein targets found for this compound.