IPAD-DB ID | D01256 |
Name | Albuterol |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 3 H 2 1 N O 3 |
Molecular Weight | 239.31 |
IUPAC Name | 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol |
InChI | InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 |
InChIKey | NDAUXUAQIAJITI-UHFFFAOYSA-N |
Canonical SMILES | CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O |
PubChem CID | 2083 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Ki | - |
EC50 | - |
IC50 | - |
Inhibition | - |
Toxicity | - |
ROS(reactive oxygen species) | - |
Metal Chelating | - |
BBB(blood-brain barrier) | - |
Target Protein | Acetylcholinesterase (AChE) |
Effects | - |
Research Models | - |
Ref. Link |
Molecular Weight(Computed by SwissADME) | 239.31 |
Hac(Computed by SwissADME) | 17 |
Volume(Computed by ADMETlab 2.0) | 254.306 |
Density(Computed by ADMETlab 2.0) | 0.94 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 1 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 6 |
Flexibility(Computed by ADMETlab 2.0) | 0.833 |
Stero Centers(Computed by ADMETlab 2.0) | 1 |
LogS(Computed by ADMETlab 2.0) | -1.806 |
LogD(Computed by ADMETlab 2.0) | 0.761 |
logP(Computed by ADMETlab 2.0) | 0.356 |
TPSA(Computed by SwissADME) | 72.72 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 4 |
Rotatable Bonds(Computed by SwissADME) | 5 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
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) | -7.54 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |