IPAD-DB ID | D01273 |
Name | Alendronate |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 4 H 1 3 N O 7 P 2 |
Molecular Weight | 249.10 |
IUPAC Name | (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid |
InChI | InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) |
InChIKey | OGSPWJRAVKPPFI-UHFFFAOYSA-N |
Canonical SMILES | C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN |
PubChem CID | 2088 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 249.1 |
Hac(Computed by SwissADME) | 14 |
Volume(Computed by ADMETlab 2.0) | 189.923 |
Density(Computed by ADMETlab 2.0) | 1.311 |
nRing(Computed by ADMETlab 2.0) | 0 |
MaxRing(Computed by ADMETlab 2.0) | 0 |
nHet(Computed by ADMETlab 2.0) | 10 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 4 |
Flexibility(Computed by ADMETlab 2.0) | 1.25 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | 0.09 |
LogD(Computed by ADMETlab 2.0) | -1.857 |
logP(Computed by ADMETlab 2.0) | -3.228 |
TPSA(Computed by SwissADME) | 180.93 |
Hbond Acceptor(Computed by SwissADME) | 8 |
Hbond Donor(Computed by SwissADME) | 6 |
Rotatable Bonds(Computed by SwissADME) | 5 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | Yes |
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) | -12.46 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 4 |
Bioavailability Score(Computed by SwissADME) | 0.55 |