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Dichloroverongiaquinol
- Family: Animalia - Aplysinellidae
- Kingdom: Animalia
- Class: Amide
| Canonical Smiles | NC(=O)CC1(O)C=C(Cl)C(=O)C(=C1)Cl |
|---|---|
| InChI | InChI=1S/C8H7Cl2NO3/c9-4-1-8(14,3-6(11)12)2-5(10)7(4)13/h1-2,14H,3H2,(H2,11,12) |
| InChIKey | JYWPCJDFYIJMEM-UHFFFAOYSA-N |
| Formula | C8H7Cl2NO3 |
| HBA | 3 |
| HBD | 2 |
| MW | 236.05 |
| Rotatable Bonds | 2 |
| TPSA | 80.39 |
| LogP | 0.42 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.25 |
| Exact Mass | 234.98 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Suberea mollis | Aplysinellidae | Animalia | 1161115 |
Showing of synonyms
Dichloroverongiaquinol
2-(3,5-DICHLORO-1-HYDROXY-4-OXOCYCLOHEXA-2,5-DIEN-1-YL)ACETAMIDE
CHEBI:69837
CHEMBL1813813
Q27138176
No compound-protein relationship available.
SMILES: O=C1C=CCC=C1
Level: 0
Mol. Weight: 236.05 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.65
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.560
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.9
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.280
- Plasma Protein Binding
- 11.26
- 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
- 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
- 4.520
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.090
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.440
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.820
- Micronucleos
- Toxic
- 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
- Toxic
- T. Pyriformis
- 2.940
- Rat (Acute)
- 2.260
- Rat (Chronic Oral)
- 1.630
- Fathead Minnow
- 3.990
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 317.860
- Hydration Free Energy
- -16.090
- Log(D) at pH=7.4
- 0.330
- Log(P)
- 0.32
- Log S
- -1.85
- Log(Vapor Pressure)
- -7.28
- Melting Point
- 172.55
- pKa Acid
- 6.39
- pKa Basic
- 4.69
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9406 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.9406 |
| Mexicain | P84346 | MEX1_JACME | Jacaratia mexicana | 3 | 0.9251 |
| Mexicain | P84346 | MEX1_JACME | Jacaratia mexicana | 3 | 0.9251 |
| Enterochelin uptake periplasmic binding protein | Q0P8Q4 | Q0P8Q4_CAMJE | Campylobacter jejuni subsp. jejuni serotype O:2 | 3 | 0.8586 |
| Enterochelin uptake periplasmic binding protein | Q0P8Q4 | Q0P8Q4_CAMJE | Campylobacter jejuni subsp. jejuni serotype O:2 | 3 | 0.8586 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8204 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.8204 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7631 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7631 |
| Glycogen phosphorylase, muscle form | P00489 | PYGM_RABIT | Oryctolagus cuniculus | 3 | 0.7475 |
| Glycogen phosphorylase, muscle form | P00489 | PYGM_RABIT | Oryctolagus cuniculus | 3 | 0.7475 |
| Ascorbate-specific PTS system EIIC component | P39301 | ULAA_ECOLI | Escherichia coli | 3 | 0.7281 |
| Ascorbate-specific PTS system EIIC component | P39301 | ULAA_ECOLI | Escherichia coli | 3 | 0.7281 |
| Mevalonate kinase | Q4Q6K7 | Q4Q6K7_LEIMA | Leishmania major | 2 | 0.7229 |
| Mevalonate kinase | Q4Q6K7 | Q4Q6K7_LEIMA | Leishmania major | 2 | 0.7229 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7215 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.7215 |
| nebramycin 5' synthase | Q70IY1 | TOBZ_STRSD | Streptoalloteichus tenebrarius | 3 | 0.7201 |
| nebramycin 5' synthase | Q70IY1 | TOBZ_STRSD | Streptoalloteichus tenebrarius | 3 | 0.7201 |
| Peptidoglycan recognition protein 1 | Q9GK12 | PGRP1_CAMDR | Camelus dromedarius | 3 | 0.7013 |
| Peptidoglycan recognition protein 1 | Q9GK12 | PGRP1_CAMDR | Camelus dromedarius | 3 | 0.7013 |