IPAD-DB ID | C00488 |
Name | Tanshinone l |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 8 H 1 2 O 3 |
Molecular Weight | 276.3g/mol |
IUPAC Name | 1, 6-dimethylnaphtho[1, 2-g][1]benzofuran-10, 11-dione |
InChI | InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H, 1-2H3 |
InChIKey | AIGAZQPHXLWMOJ-UHFFFAOYSA-N |
Canonical SMILES | CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C4=C3OC=C4C |
PubChem CID | 114917 |
DrugBank Accession Number | - |
CAS Registry Number | 568-73-0 |
Molecular Weight(Computed by SwissADME) | 276.29 |
Hac(Computed by SwissADME) | 21 |
Volume(Computed by ADMETlab 2.0) | 288.301 |
Density(Computed by ADMETlab 2.0) | 0.958 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 17 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 22 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -6.828 |
LogD(Computed by ADMETlab 2.0) | 3.34 |
logP(Computed by ADMETlab 2.0) | 4.234 |
TPSA(Computed by SwissADME) | 47.28 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) |
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) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.37 |
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 |