|
Name |
5-(hydroxymethyl)-3,4-dihydro-1H-2-benzopyran-1-one
|
Molecular Formula | C10H10O3 | |
IUPAC Name* |
5-(hydroxymethyl)-3,4-dihydroisochromen-1-one
|
|
SMILES |
O=C1OCCc2c(CO)cccc21
|
|
InChI |
InChI=1S/C10H10O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,11H,4-6H2
|
|
InChIKey |
DNNSYXUCMMUSNY-UHFFFAOYSA-N
|
|
Synonyms |
NA
|
|
CAS | NA | |
PubChem CID | NA | |
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: | 178.19 | ALogp: | 0.9 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 13 | QED Weighted: | 0.659 |
Caco-2 Permeability: | -4.376 | MDCK Permeability: | 0.00002520 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.041 |
30% Bioavailability (F30%): | 0.772 |
Blood-Brain-Barrier Penetration (BBB): | 0.626 | Plasma Protein Binding (PPB): | 56.36% |
Volume Distribution (VD): | 1.487 | Fu: | 33.79% |
CYP1A2-inhibitor: | 0.854 | CYP1A2-substrate: | 0.222 |
CYP2C19-inhibitor: | 0.351 | CYP2C19-substrate: | 0.099 |
CYP2C9-inhibitor: | 0.034 | CYP2C9-substrate: | 0.651 |
CYP2D6-inhibitor: | 0.124 | CYP2D6-substrate: | 0.807 |
CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.234 |
Clearance (CL): | 9.581 | Half-life (T1/2): | 0.909 |
hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.029 |
Drug-inuced Liver Injury (DILI): | 0.173 | AMES Toxicity: | 0.032 |
Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.014 |
Skin Sensitization: | 0.379 | Carcinogencity: | 0.058 |
Eye Corrosion: | 0.007 | Eye Irritation: | 0.973 |
Respiratory Toxicity: | 0.056 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002244 | 0.511 | D0N1WU | 0.315 | ||||
ENC001057 | 0.396 | D0Q5MQ | 0.309 | ||||
ENC002310 | 0.368 | D00IUG | 0.284 | ||||
ENC005720 | 0.352 | D0Q5NX | 0.268 | ||||
ENC002432 | 0.352 | D0U0KW | 0.260 | ||||
ENC002236 | 0.333 | D0Z8AA | 0.256 | ||||
ENC005721 | 0.333 | D03GCJ | 0.250 | ||||
ENC006142 | 0.315 | D0R9EQ | 0.247 | ||||
ENC004791 | 0.304 | D0A3ZU | 0.243 | ||||
ENC002082 | 0.304 | D03GET | 0.237 |