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Lindenialin
- Family: Plantae - Arecaceae
- Kingdom: Plantae
- Class: Terpenoid
| Canonical Smiles | O=CC1=CNC[C@H]2[C@@H]1CC[C@H]2C |
|---|---|
| InChI | InChI=1S/C10H15NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4,6-7,9-11H,2-3,5H2,1H3/t7-,9-,10-/m1/s1 |
| InChIKey | XBJMVRBFADOZCV-SZEHBUNVSA-N |
| Formula | C10H15NO |
| HBA | 2 |
| HBD | 1 |
| MW | 165.24 |
| Rotatable Bonds | 1 |
| TPSA | 29.1 |
| LogP | 1.33 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.7 |
| Exact Mass | 165.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Sabal palmetto | Arecaceae | Plantae | — |
Showing of synonyms
Lindenialin
No compound-protein relationship available.
SMILES: C1CCC(C12)CNC=C2
Level: 0
Mol. Weight: 165.24 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.44
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.2
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.43
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.17
- Plasma Protein Binding
- 35.44
- 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
- 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
- 9.71
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- 0.13
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.27
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.19
- 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
- 0.52
- Rat (Acute)
- 2.13
- Rat (Chronic Oral)
- 1.24
- Fathead Minnow
- 3.78
- 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
- 285.77
- Hydration Free Energy
- -6.42
- Log(D) at pH=7.4
- 1.47
- Log(P)
- 2.01
- Log S
- -1.55
- Log(Vapor Pressure)
- -3.48
- Melting Point
- 79.12
- pKa Acid
- 7.59
- pKa Basic
- 8.2
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.9669 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 3 | 0.9615 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 3 | 0.9281 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.7897 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7597 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7408 |
| Chitinase | Q54276 | Q54276_SERMA | Serratia marcescens | 3 | 0.7344 |