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Aeroplysinin-2
- Family: Animalia - Aplysinellidae
- Kingdom: Animalia
- Class: Brominated Compound
| Canonical Smiles | COC1=C(Br)[C@H]2[C@](C=C1Br)(O)CC(=O)O2 |
|---|---|
| InChI | InChI=1S/C9H8Br2O4/c1-14-7-4(10)2-9(13)3-5(12)15-8(9)6(7)11/h2,8,13H,3H2,1H3/t8-,9+/m0/s1 |
| InChIKey | ZIWGLWRAFFMGTG-DTWKUNHWSA-N |
| Formula | C9H8Br2O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 339.97 |
| Rotatable Bonds | 1 |
| TPSA | 55.76 |
| LogP | 1.58 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.44 |
| Exact Mass | 337.88 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Suberea mollis | Aplysinellidae | Animalia | 1161115 |
Showing of synonyms
Aeroplysinin-2
37676-85-0
(+-)-Aeroplysinin 2
(3aS,7aR)-5,7-dibromo-3a-hydroxy-6-methoxy-3,7a-dihydro-1-benzofuran-2-one
CHEMBL498138
SCHEMBL8269873
DTXSID00958714
5,7-Dibromo-3a-hydroxy-6-methoxy-3a,7a-dihydro-1-benzofuran-2(3H)-one
2(3H)-Benzofuranone, 5,7-dibromo-3a,7a-dihydro-3a-hydroxy-6-methoxy-, cis-
No compound-protein relationship available.
SMILES: C1C(=O)OC(C12)C=CC=C2
Level: 0
Mol. Weight: 339.97 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.04
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.680
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.62
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.300
- Plasma Protein Binding
- 31.1
- 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
- 3.540
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.380
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.240
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.310
- Micronucleos
- Toxic
- 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
- 3.030
- Rat (Acute)
- 2.940
- Rat (Chronic Oral)
- 1.500
- Fathead Minnow
- 4.170
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 306.090
- Hydration Free Energy
- -9.830
- Log(D) at pH=7.4
- 1.440
- Log(P)
- 1.7
- Log S
- -2.51
- Log(Vapor Pressure)
- -5.75
- Melting Point
- 131.3
- pKa Acid
- 6.7
- pKa Basic
- 1.14