IPAD-DB ID | D01324 |
Name | alpha-Linolenic Acid |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 8 H 3 0 O 2 |
Molecular Weight | 278.4 |
IUPAC Name | (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid |
InChI | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- |
InChIKey | DTOSIQBPPRVQHS-PDBXOOCHSA-N |
Canonical SMILES | CCC=CCC=CCC=CCCCCCCCC(=O)O |
PubChem CID | 5280934 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 278.43 |
Hac(Computed by SwissADME) | 20 |
Volume(Computed by ADMETlab 2.0) | 326.919 |
Density(Computed by ADMETlab 2.0) | 0.851 |
nRing(Computed by ADMETlab 2.0) | 0 |
MaxRing(Computed by ADMETlab 2.0) | 0 |
nHet(Computed by ADMETlab 2.0) | 2 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 4 |
Flexibility(Computed by ADMETlab 2.0) | 3.25 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.973 |
LogD(Computed by ADMETlab 2.0) | 3.69 |
logP(Computed by ADMETlab 2.0) | 6.156 |
TPSA(Computed by SwissADME) | 37.3 |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 13 |
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) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -3.41 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.85 |