Detailed Information for S01218

Basic information about inhibitors

IPAD-DB ID S01218
Name Hydroxycarbazole
Category Synthetic compounds
2D Structure
3D Structure
Molecular Formula C 1 2 H 9 N O
Molecular Weight 183.21 g/mol
IUPAC Name 9H-carbazol-1-ol
InChI InChI=1S/C12H9NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-7, 13-14H
InChIKey QBPAUIDFWFXLKB-UHFFFAOYSA-N
Canonical SMILES C1=CC=C2C(=C1)C3=C(N2)C(=CC=C3)O
PubChem CID 6454228
DrugBank Accession Number -
CAS Registry Number 61601-54-5

Biological activity data

Ki -
EC50
IC50 450 ± 75 μM(Aβ 1–40 fibril)
Inhibition
Toxicity Inactive at 250 μM
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein Aβ1-40
Effects
Research Models IMR32 human neuroblastoma cells,
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 183.21
Hac(Computed by SwissADME) 14
Volume(Computed by ADMETlab 2.0) 194.407
Density(Computed by ADMETlab 2.0) 0.942
nRing(Computed by ADMETlab 2.0) 3
MaxRing(Computed by ADMETlab 2.0) 13
nHet(Computed by ADMETlab 2.0) 2
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 15
Flexibility(Computed by ADMETlab 2.0) 0
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -3.623
LogD(Computed by ADMETlab 2.0) 3.286

ADMET properties

logP(Computed by ADMETlab 2.0) 3.471
TPSA(Computed by SwissADME) 36.02
Hbond Acceptor(Computed by SwissADME) 1
Hbond Donor(Computed by SwissADME) 2
Rotatable Bonds(Computed by SwissADME) 0

Pharmacokinetics

GI Absorption(Computed by SwissADME) High
BBB(blood-brain barrier) Permeant(Computed by SwissADME) Yes
P-gp Substrate(Computed by SwissADME) Yes
CYP1A2 Inhibitor(Computed by SwissADME) Yes
CYP2C19 Inhibitor(Computed by SwissADME) No
CYP2C9 Inhibitor(Computed by SwissADME) No
CYP2D6 Inhibitor(Computed by SwissADME) No
CYP3A4 Inhibitor(Computed by SwissADME) Yes
log Kp(Skin Permeation)(Computed by SwissADME) -5.27

Druglikeness

Lipinski(Computed by SwissADME) 0
Ghose(Computed by SwissADME) 0
Veber(Computed by SwissADME) 0
Egan(Computed by SwissADME) 0
Muegge(Computed by SwissADME) 1
Bioavailability Score(Computed by SwissADME) 0.55