Detailed Information for D01291

Basic information about inhibitors

IPAD-DB ID D01291
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 -

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects -
Research Models -
Ref. Link

Physicochemical properties

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

ADMET properties

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

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) 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

Druglikeness

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