| IPAD-DB ID | C00625 |
| Name | Coumarin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 9 H 6 O 2 |
| Molecular Weight | 146.14g/mol |
| IUPAC Name | chromen-2-one |
| InChI | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H |
| InChIKey | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C2C(=C1)C=CC(=O)O2 |
| PubChem CID | 323 |
| DrugBank Accession Number | - |
| CAS Registry Number | 91-64-5 |
| Molecular Weight(Computed by SwissADME) | 146.14 |
| Hac(Computed by SwissADME) | 11 |
| Volume(Computed by ADMETlab 2.0) | 151.506 |
| Density(Computed by ADMETlab 2.0) | 0.964 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 12 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.019 |
| LogD(Computed by ADMETlab 2.0) | 1.506 |
| logP(Computed by ADMETlab 2.0) | 1.79 |
| TPSA(Computed by SwissADME) | 30.21 Ų |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 0 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.37 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | No, 2 violations: MW<160, #atoms<20 |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | Yes |
| Muegge(Computed by SwissADME) | No, 1 violation: MW<200 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |