|
Name |
Nodulisporol
|
Molecular Formula | C11H14O3 | |
IUPAC Name* |
5-methoxy-1,2,3,4-tetrahydronaphthalene-1,4-diol
|
|
SMILES |
COC1=CC=CC2=C1C(CCC2O)O
|
|
InChI |
InChI=1S/C11H14O3/c1-14-10-4-2-3-7-8(12)5-6-9(13)11(7)10/h2-4,8-9,12-13H,5-6H2,1H3
|
|
InChIKey |
AHHAFDIASKKVSM-UHFFFAOYSA-N
|
|
Synonyms |
NODULISPOROL; CHEMBL226191; BDBM50208248; (1,2,3,4-tetrahydro-5-methoxynaphthalene-1,4-diol
|
|
CAS | NA | |
PubChem CID | 44423670 | |
ChEMBL ID | CHEMBL226191 |
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: | 194.23 | ALogp: | 0.7 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.719 |
Caco-2 Permeability: | -4.743 | MDCK Permeability: | 0.00001480 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.713 |
Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.053 |
30% Bioavailability (F30%): | 0.858 |
Blood-Brain-Barrier Penetration (BBB): | 0.199 | Plasma Protein Binding (PPB): | 16.17% |
Volume Distribution (VD): | 2.901 | Fu: | 68.31% |
CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.928 |
CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.89 |
CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.861 |
CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.863 |
CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.567 |
Clearance (CL): | 6.458 | Half-life (T1/2): | 0.716 |
hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.104 |
Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.14 |
Rat Oral Acute Toxicity: | 0.085 | Maximum Recommended Daily Dose: | 0.851 |
Skin Sensitization: | 0.258 | Carcinogencity: | 0.069 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.274 |
Respiratory Toxicity: | 0.196 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005713 | 1.000 | D05SHK | 0.286 | ||||
ENC002458 | 0.529 | D0E9CD | 0.278 | ||||
ENC005721 | 0.529 | D0T6RC | 0.259 | ||||
ENC003969 | 0.472 | D0W8SB | 0.256 | ||||
ENC005842 | 0.472 | D0Z1FX | 0.256 | ||||
ENC005841 | 0.472 | D0R9VR | 0.253 | ||||
ENC004394 | 0.472 | D0R8PX | 0.250 | ||||
ENC004096 | 0.442 | D08QMX | 0.247 | ||||
ENC005719 | 0.429 | D03DIG | 0.244 | ||||
ENC006049 | 0.400 | D05GKD | 0.243 |