| IPAD-DB ID | C00474 |
| Name | 2-(3-Hydroxyphenyl)ethanol |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 1 0 O 2 |
| Molecular Weight | 138.16g/mol |
| IUPAC Name | 3-(2-hydroxyethyl)phenol |
| InChI | InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3, 6, 9-10H, 4-5H2 |
| InChIKey | AMQIPHZFLIDOCB-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC(=C1)O)CCO |
| PubChem CID | 83404 |
| DrugBank Accession Number | - |
| CAS Registry Number | 13398-94-2 |
| Molecular Weight(Computed by SwissADME) | 138.16 |
| Hac(Computed by SwissADME) | 10 |
| Volume(Computed by ADMETlab 2.0) | 148.039 |
| Density(Computed by ADMETlab 2.0) | 0.933 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 6 |
| Flexibility(Computed by ADMETlab 2.0) | 0.333 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -0.029 |
| LogD(Computed by ADMETlab 2.0) | 1.042 |
| logP(Computed by ADMETlab 2.0) | 0.832 |
| TPSA(Computed by SwissADME) | 40.46 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -6.3 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |