IPAD-DB ID | D01290 |
Name | Alitretinoin |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 2 8 O 2 |
Molecular Weight | 300.4 |
IUPAC Name | (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid |
InChI | InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ |
InChIKey | SHGAZHPCJJPHSC-ZVCIMWCZSA-N |
Canonical SMILES | CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C |
PubChem CID | 449171 |
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) | 300.44 |
Hac(Computed by SwissADME) | 22 |
Volume(Computed by ADMETlab 2.0) | 347.681 |
Density(Computed by ADMETlab 2.0) | 0.863 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 1 |
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) | 0.455 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.767 |
LogD(Computed by ADMETlab 2.0) | 3.941 |
logP(Computed by ADMETlab 2.0) | 6.089 |
TPSA(Computed by SwissADME) | 37.3 |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 5 |
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) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -3.66 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.85 |