Detailed Information for C00091

Basic information about inhibitors

IPAD-DB ID C00091
Name Linalyl acetate
Category Natural compounds
2D Structure
3D Structure
Molecular Formula C 1 2 H 2 0 O 2 C H 3 C O O C 1 0 H 1 7
Molecular Weight 196.29 g/mol
IUPAC Name 3, 7-dimethylocta-1, 6-dien-3-yl acetate
InChI InChI=1S/C12H20O2/c1-6-12(5, 14-11(4)13)9-7-8-10(2)3/h6, 8H, 1, 7, 9H2, 2-5H3
InChIKey UWKAYLJWKGQEPM-UHFFFAOYSA-N
Canonical SMILES CC(=CCCC(C)(C=C)OC(=O)C)C
PubChem CID 8294
DrugBank Accession Number -
CAS Registry Number 115-95-7

Biological activity data

Ki -
EC50 -
IC50 168.7±2.1 μg/mL(BChE),
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Acetylcholinesterase (AChE)
Effects -
Research Models In Vitro
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 196.29
Hac(Computed by SwissADME) 14
Volume(Computed by ADMETlab 2.0) 225.779
Density(Computed by ADMETlab 2.0) 0.869
nRing(Computed by ADMETlab 2.0) 0
MaxRing(Computed by ADMETlab 2.0) 0
nHet(Computed by ADMETlab 2.0) 2
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 3
Flexibility(Computed by ADMETlab 2.0) 2
Stero Centers(Computed by ADMETlab 2.0) 1
LogS(Computed by ADMETlab 2.0) -2.927
LogD(Computed by ADMETlab 2.0) 2.792

ADMET properties

logP(Computed by ADMETlab 2.0) 3.295
TPSA(Computed by SwissADME) 26.3
Hbond Acceptor(Computed by SwissADME) 2
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME)

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) -4.71

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