IPAD-DB ID | C00473 |
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 |