Detailed Information for C00474

Basic information about inhibitors

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

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Amylin Amyloid
Effects (1) Only at a relatively higher concentration did 2-(3-hydroxyphenyl)ethano shows moderate dimer breakup functions,
Research Models INS-1 β cells, SHSY-5Y cells
Main Source -
Ref. Link

Physicochemical properties

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

ADMET properties

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

Pharmacokinetics

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

Druglikeness

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