IPAD-DB ID | D00791 |
Name | 3-n-butylphthalide |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 2 H 1 4 O 2 |
Molecular Weight | 190.24 |
IUPAC Name | 3-butyl-3H-2-benzofuran-1-one |
InChI | InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 |
InChIKey | HJXMNVQARNZTEE-UHFFFAOYSA-N |
Canonical SMILES | CCCCC1C2=CC=CC=C2C(=O)O1 |
PubChem CID | 61361 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Ki | - |
EC50 | - |
IC50 | - |
Inhibition | - |
Toxicity | - |
ROS(reactive oxygen species) | - |
Metal Chelating | - |
BBB(blood-brain barrier) | - |
Target Protein | Aβ |
Effects | - |
Research Models | - |
Ref. Link |
Molecular Weight(Computed by SwissADME) | 190.24 |
Hac(Computed by SwissADME) | 14 |
Volume(Computed by ADMETlab 2.0) | 206.03 |
Density(Computed by ADMETlab 2.0) | 0.923 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 2 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 11 |
Flexibility(Computed by ADMETlab 2.0) | 0.273 |
Stero Centers(Computed by ADMETlab 2.0) | 1 |
LogS(Computed by ADMETlab 2.0) | -2.696 |
LogD(Computed by ADMETlab 2.0) | 2.716 |
logP(Computed by ADMETlab 2.0) | 3.226 |
TPSA(Computed by SwissADME) | 26.3 |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) | 3 |
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) | Yes |
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) | -5.47 |
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 |