|
Name |
Penicibenzoxepinol
|
Molecular Formula | C10H10O2 | |
IUPAC Name* |
1,3-dihydro-2-benzoxepin-9-ol
|
|
SMILES |
C1C=CC2=C(CO1)C(=CC=C2)O
|
|
InChI |
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2
|
|
InChIKey |
LTOWGKVKEKOJKP-UHFFFAOYSA-N
|
|
Synonyms |
Penicibenzoxepinol
|
|
CAS | NA | |
PubChem CID | 101883288 | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
---|---|---|---|---|---|---|---|---|
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: | 162.18 | ALogp: | 1.6 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 12 | QED Weighted: | 0.635 |
Caco-2 Permeability: | -4.575 | MDCK Permeability: | 0.00002380 |
Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.034 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.414 |
Blood-Brain-Barrier Penetration (BBB): | 0.426 | Plasma Protein Binding (PPB): | 87.70% |
Volume Distribution (VD): | 1.105 | Fu: | 13.22% |
CYP1A2-inhibitor: | 0.711 | CYP1A2-substrate: | 0.689 |
CYP2C19-inhibitor: | 0.258 | CYP2C19-substrate: | 0.445 |
CYP2C9-inhibitor: | 0.131 | CYP2C9-substrate: | 0.674 |
CYP2D6-inhibitor: | 0.211 | CYP2D6-substrate: | 0.889 |
CYP3A4-inhibitor: | 0.136 | CYP3A4-substrate: | 0.237 |
Clearance (CL): | 9.729 | Half-life (T1/2): | 0.909 |
hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.219 |
Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.498 |
Rat Oral Acute Toxicity: | 0.926 | Maximum Recommended Daily Dose: | 0.079 |
Skin Sensitization: | 0.94 | Carcinogencity: | 0.652 |
Eye Corrosion: | 0.15 | Eye Irritation: | 0.978 |
Respiratory Toxicity: | 0.602 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002244 | 0.404 | D07TGY | 0.344 | ||||
ENC002236 | 0.375 | D07HBX | 0.265 | ||||
ENC004406 | 0.353 | D09OQV | 0.253 | ||||
ENC005294 | 0.353 | D0H6QU | 0.227 | ||||
ENC004569 | 0.345 | D05VGL | 0.222 | ||||
ENC004563 | 0.328 | D0F5ZM | 0.222 | ||||
ENC004303 | 0.311 | D0S5LH | 0.218 | ||||
ENC000404 | 0.311 | D04EYC | 0.218 | ||||
ENC000060 | 0.311 | D0O6IU | 0.214 | ||||
ENC001418 | 0.308 | D03UOT | 0.213 |