![]() |
Name |
2,3-Propano-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H)-dione
|
Molecular Formula | C14H12N2O2 | |
IUPAC Name* |
9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-2,16-dione
|
|
SMILES |
C1CC2C3=C(C(=O)C4=CC=CC=C4N3)C(=O)N2C1
|
|
InChI |
InChI=1S/C14H12N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-2,4-5,10H,3,6-7H2,(H,15,17)
|
|
InChIKey |
SQGVQVNTJFVDQL-UHFFFAOYSA-N
|
|
Synonyms |
CHEMBL2385866; 1,2,3,11b-tetrahydroquinolactacide; 2,3-Propano-2,3-dihydro-1H-pyrrolo[3,4-b]quinoline-1,9(4H)-dione
|
|
CAS | NA | |
PubChem CID | 73353435 | |
ChEMBL ID | CHEMBL2385866 |
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: | 240.26 | ALogp: | 1.3 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 49.4 | Aromatic Rings: | 4 |
Heavy Atoms: | 18 | QED Weighted: | 0.769 |
Caco-2 Permeability: | -4.879 | MDCK Permeability: | 0.00001420 |
Pgp-inhibitor: | 0.044 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.032 |
30% Bioavailability (F30%): | 0.227 |
Blood-Brain-Barrier Penetration (BBB): | 0.553 | Plasma Protein Binding (PPB): | 87.09% |
Volume Distribution (VD): | 1.043 | Fu: | 6.33% |
CYP1A2-inhibitor: | 0.985 | CYP1A2-substrate: | 0.564 |
CYP2C19-inhibitor: | 0.546 | CYP2C19-substrate: | 0.084 |
CYP2C9-inhibitor: | 0.649 | CYP2C9-substrate: | 0.837 |
CYP2D6-inhibitor: | 0.787 | CYP2D6-substrate: | 0.753 |
CYP3A4-inhibitor: | 0.26 | CYP3A4-substrate: | 0.167 |
Clearance (CL): | 2.114 | Half-life (T1/2): | 0.328 |
hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.443 |
Drug-inuced Liver Injury (DILI): | 0.693 | AMES Toxicity: | 0.695 |
Rat Oral Acute Toxicity: | 0.249 | Maximum Recommended Daily Dose: | 0.722 |
Skin Sensitization: | 0.9 | Carcinogencity: | 0.953 |
Eye Corrosion: | 0.012 | Eye Irritation: | 0.626 |
Respiratory Toxicity: | 0.937 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004695 | ![]() |
1.000 | D0U7GK | ![]() |
0.364 | ||
ENC004690 | ![]() |
0.559 | D05MQK | ![]() |
0.347 | ||
ENC004689 | ![]() |
0.559 | D0U7GP | ![]() |
0.337 | ||
ENC004692 | ![]() |
0.535 | D0H4JM | ![]() |
0.337 | ||
ENC004687 | ![]() |
0.535 | D01JGV | ![]() |
0.337 | ||
ENC002925 | ![]() |
0.506 | D08VRO | ![]() |
0.337 | ||
ENC004932 | ![]() |
0.506 | D0Q5NX | ![]() |
0.329 | ||
ENC002042 | ![]() |
0.494 | D06GKN | ![]() |
0.307 | ||
ENC004458 | ![]() |
0.488 | D0A3ZU | ![]() |
0.305 | ||
ENC000975 | ![]() |
0.487 | D04ACW | ![]() |
0.298 |