| IPAD-DB ID | C00316 |
| Name | 3–Nitrophenol |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 H 5 N O 3 |
| Molecular Weight | 139.11 g/mol |
| IUPAC Name | 3-nitrophenol |
| InChI | InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4, 8H |
| InChIKey | RTZZCYNQPHTPPL-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC(=C1)O)[N+](=O)[O-] |
| PubChem CID | 11137 |
| DrugBank Accession Number | - |
| CAS Registry Number | 554-84-7 |
| Molecular Weight(Computed by SwissADME) | 139.11 |
| Hac(Computed by SwissADME) | 10 |
| Volume(Computed by ADMETlab 2.0) | 130.598 |
| Density(Computed by ADMETlab 2.0) | 1.065 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 0.143 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -1.198 |
| LogD(Computed by ADMETlab 2.0) | 1.936 |
| logP(Computed by ADMETlab 2.0) | 1.664 |
| TPSA(Computed by SwissADME) | 66.05 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| 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) | -5.73 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |