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Cyclotropine
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | O1CN2C3CC1CC2CC3 |
|---|---|
| InChI | InChI=1S/C8H13NO/c1-2-7-4-8-3-6(1)9(7)5-10-8/h6-8H,1-5H2 |
| InChIKey | YMPUMGQNTHXZLD-UHFFFAOYSA-N |
| Formula | C8H13NO |
| HBA | 2 |
| HBD | 0 |
| MW | 139.2 |
| Rotatable Bonds | 0 |
| TPSA | 12.47 |
| LogP | 0.97 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 139.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Datura stramonium | Solanaceae | Plantae | 4076 |
Showing of synonyms
Cyclotropine
YMPUMGQNTHXZLD-UHFFFAOYSA-N
Hexahydro-1H-3,7-methanopyrrolo[1,2-c][1,3]oxazine
3,7-Methano-1H-pyrrolo[1,2-c][1,3]oxazine, hexahydro-
No compound-protein relationship available.
SMILES: C12N3C(CC1)CC(C2)OC3
Level: 0
Mol. Weight: 139.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.0
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.150
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.060
- Plasma Protein Binding
- 6.54
- 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
- 11.030
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.670
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.660
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.200
- 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
- 4.160
- Rat (Acute)
- 2.260
- Rat (Chronic Oral)
- 1.400
- Fathead Minnow
- 2.930
- 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
- 194.750
- Hydration Free Energy
- -6.320
- Log(D) at pH=7.4
- -0.360
- Log(P)
- 0.39
- Log S
- 0.02
- Log(Vapor Pressure)
- -1.03
- Melting Point
- 46.21
- pKa Acid
- 11.37
- pKa Basic
- 9.13
No predicted protein targets found for this compound.