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Aeroplysinin-1
- Family: Animalia - Aplysinellidae
- Kingdom: Animalia
- Class: Brominated Compound
| Canonical Smiles | N#CC[C@]1(O)C=C(Br)C(=C([C@@H]1O)Br)OC |
|---|---|
| InChI | InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1 |
| InChIKey | BGYNLOSBKBOJJD-IUCAKERBSA-N |
| Formula | C9H9Br2NO3 |
| HBA | 4 |
| HBD | 2 |
| MW | 338.98 |
| Rotatable Bonds | 2 |
| TPSA | 73.48 |
| LogP | 1.54 |
| Number Rings | 1 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.44 |
| Exact Mass | 336.89 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Suberea mollis | Aplysinellidae | Animalia | 1161115 |
Showing of synonyms
Aeroplysinin-1
Aeroplysinin I
Aeroplysinin 1
28656-91-9
(+)-Aeroplysinin-1
Aeroplysinin
2-[(1S,6R)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile
CHEBI:80925
55057-73-3
2,4-Cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1S,6R)-
2-((1S,6R)-3,5-Dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile
AEROPLYSININ-I (RACEMIC)
(+)-Aeroplysinin I
Aeroplysinin I, (+)-
(.+-.)-Aeroplysinin I
CHEMBL462153
SCHEMBL14267425
DTXSID60951322
GLXC-19142
HSCI1_000046
NSC170364
NSC286160
AKOS030530966
NSC-170364
NSC-286160
HY-19827
DB-214655
2, 3,5-dibromo-1,6-dihydroxy-4-methoxy-
CS-0016895
NS00011754
C17099
F82085
Q27151425
2, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1S-trans)-
2, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, trans-(+)-
(3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile
(1S,6r)-3,5-dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadiene-1-acetonitrile
(1S-trans)-3,5-Dibromo-1,6-dihydroxy-4-methoxy-2,4-cyclohexadiene-1- acetonitrile
Pubchem:
100308
Cas:
28656-91-9
Gnps:
CCMSLIB00010012977
Zinc:
ZINC000003871415
Kegg Ligand:
C17099
Chebi:
80925
Nmrshiftdb2:
60020356
Chembl:
CHEMBL462153
CPRiL:
364968
SMILES: C1=CCCC=C1
Level: 0
Mol. Weight: 338.98 g/mol
Antimicrobial
Cytostatic
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -5.08
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.530
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.2
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.170
- Plasma Protein Binding
- 28.35
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- 4.290
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.370
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.330
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.000
- 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
- 1.580
- Rat (Acute)
- 2.720
- Rat (Chronic Oral)
- 1.560
- Fathead Minnow
- 4.260
- 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
- 348.050
- Hydration Free Energy
- -13.200
- Log(D) at pH=7.4
- 0.890
- Log(P)
- 1.37
- Log S
- -1.94
- Log(Vapor Pressure)
- -6.44
- Melting Point
- 120.46
- pKa Acid
- 7.41
- pKa Basic
- 1.25
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.9186 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.9186 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8830 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8830 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8809 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8809 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7566 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7566 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 3 | 0.7305 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 3 | 0.7305 |