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Name |
Peniphenone
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Molecular Formula | C14H10O6 | |
IUPAC Name* |
2-(2,6-dihydroxybenzoyl)-3-hydroxybenzoic acid
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|
SMILES |
C1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC=C2O)O)C(=O)O
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|
InChI |
InChI=1S/C14H10O6/c15-8-4-1-3-7(14(19)20)11(8)13(18)12-9(16)5-2-6-10(12)17/h1-6,15-17H,(H,19,20)
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|
InChIKey |
NIEOVCLPEHLZFT-UHFFFAOYSA-N
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|
Synonyms |
Peniphenone
|
|
CAS | NA | |
PubChem CID | 139585066 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 274.22 | ALogp: | 2.3 |
HBD: | 4 | HBA: | 6 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 115.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 20 | QED Weighted: | 0.638 |
Caco-2 Permeability: | -5.623 | MDCK Permeability: | 0.00000709 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.232 | 20% Bioavailability (F20%): | 0.903 |
30% Bioavailability (F30%): | 0.998 |
Blood-Brain-Barrier Penetration (BBB): | 0.164 | Plasma Protein Binding (PPB): | 99.41% |
Volume Distribution (VD): | 0.348 | Fu: | 1.12% |
CYP1A2-inhibitor: | 0.483 | CYP1A2-substrate: | 0.068 |
CYP2C19-inhibitor: | 0.043 | CYP2C19-substrate: | 0.041 |
CYP2C9-inhibitor: | 0.575 | CYP2C9-substrate: | 0.131 |
CYP2D6-inhibitor: | 0.402 | CYP2D6-substrate: | 0.127 |
CYP3A4-inhibitor: | 0.141 | CYP3A4-substrate: | 0.078 |
Clearance (CL): | 3.946 | Half-life (T1/2): | 0.858 |
hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.172 |
Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.904 |
Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.005 |
Skin Sensitization: | 0.725 | Carcinogencity: | 0.648 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.966 |
Respiratory Toxicity: | 0.221 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003620 | 0.790 | D0Y0JH | 0.427 | ||||
ENC004765 | 0.692 | D00KRE | 0.425 | ||||
ENC002362 | 0.692 | D07HBX | 0.397 | ||||
ENC005677 | 0.569 | D08LFZ | 0.355 | ||||
ENC002976 | 0.471 | D0F5ZM | 0.352 | ||||
ENC005344 | 0.425 | D05FTJ | 0.351 | ||||
ENC000683 | 0.419 | D0U1OM | 0.346 | ||||
ENC006051 | 0.410 | D08IFL | 0.342 | ||||
ENC000690 | 0.407 | D08QJS | 0.333 | ||||
ENC000087 | 0.405 | D09SOA | 0.333 |