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Calystegine N1
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Alkaloid
- Subclass: Calystegine
| Canonical Smiles | O[C@H]1[C@H]2CC[C@](N2)([C@H]([C@@H]1O)O)N |
|---|---|
| InChI | InChI=1S/C7H14N2O3/c8-7-2-1-3(9-7)4(10)5(11)6(7)12/h3-6,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1 |
| InChIKey | KBZOEWOSIUJWIO-UOYQFSTFSA-N |
| Formula | C7H14N2O3 |
| HBA | 5 |
| HBD | 5 |
| MW | 174.2 |
| Rotatable Bonds | 0 |
| TPSA | 98.74 |
| LogP | -2.51 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 174.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Withania frutescens | Solanaceae | Plantae | 367782 |
| 2 | Hyoscyamus albus | Solanaceae | Plantae | 310458 |
Showing of synonyms
Calystegine N1
NS00094409
No compound-protein relationship available.
SMILES: C12CCC(N2)CCC1
Level: 0
Mol. Weight: 174.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.8
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.85
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.88
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.23
- Plasma Protein Binding
- 21.61
- 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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 2.02
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.84
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.91
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.67
- 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
- -0.78
- Rat (Acute)
- 1.33
- Rat (Chronic Oral)
- 2.53
- Fathead Minnow
- 1.47
- 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
- 374.53
- Hydration Free Energy
- -17.78
- Log(D) at pH=7.4
- -2.68
- Log(P)
- -2.53
- Log S
- -0.34
- Log(Vapor Pressure)
- -11.11
- Melting Point
- 181.14
- pKa Acid
- 8.61
- pKa Basic
- 9.12
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7664 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7664 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7359 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7359 |