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Lapidol
- Family: Plantae - Apiaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Sesquiterpenoid
| Canonical Smiles | CC1=CC(=O)[C@@]2(C([C@H](CC1)O)[C@](CC2)(O)C(C)C)C |
|---|---|
| InChI | InChI=1S/C16H26O3/c1-10(2)16(19)8-7-15(4)13(18)9-11(3)5-6-12(17)14(15)16/h9-10,12,14,17,19H,5-8H2,1-4H3/t12-,14?,15+,16+/m0/s1 |
| InChIKey | YTAHOSKRQAPAOS-FHNKSYRXSA-N |
| Formula | C16H26O3 |
| HBA | 3 |
| HBD | 2 |
| MW | 266.38 |
| Rotatable Bonds | 1 |
| TPSA | 57.53 |
| LogP | 2.46 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.81 |
| Exact Mass | 266.19 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Ferula vesceritensis | Apiaceae | Plantae | 1514058 |
Showing of synonyms
Lapidol
Pubchem:
162817009
No compound-protein relationship available.
SMILES: C1CCC(C12)CCCC=CC2=O
Level: 0
Mol. Weight: 266.38 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.67
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.24
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.71
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.39
- Plasma Protein Binding
- 48.16
- 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
- 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
- 6.0
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.21
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.16
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.27
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -2.13
- Rat (Acute)
- 2.85
- Rat (Chronic Oral)
- 1.64
- Fathead Minnow
- 3.73
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 334.13
- Hydration Free Energy
- -9.28
- Log(D) at pH=7.4
- 1.59
- Log(P)
- 2.6
- Log S
- -1.99
- Log(Vapor Pressure)
- -5.32
- Melting Point
- 139.96
- pKa Acid
- 9.23
- pKa Basic
- 5.6
No predicted protein targets found for this compound.