IPAD-DB ID | C00574 |
Name | Dihydroartemisinin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 5 H 2 4 O 5 |
Molecular Weight | 284.35 g/mol |
IUPAC Name | (1R, 4S, 5R, 8S, 9R, 10S, 12R, 13R)-1, 5, 9-trimethyl-11, 14, 15, 16-tetraoxatetracyclo[10.3.1.04, 13.08, 13]hexadecan-10-ol |
InChI | InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3, 18-13)19-20-15/h8-13, 16H, 4-7H2, 1-3H3/t8-, 9-, 10+, 11+, 12+, 13-, 14-, 15-/m1/s1 |
InChIKey | BJDCWCLMFKKGEE-ISOSDAIHSA-N |
Canonical SMILES | CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C |
PubChem CID | 3000518 |
DrugBank Accession Number | - |
CAS Registry Number | 71939-50-9 |
Molecular Weight(Computed by SwissADME) | 284.35 |
Hac(Computed by SwissADME) | 20 |
Volume(Computed by ADMETlab 2.0) | 277.722 |
Density(Computed by ADMETlab 2.0) | 1.023 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 0 |
nHet(Computed by ADMETlab 2.0) | 5 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 19 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 8 |
LogS(Computed by ADMETlab 2.0) | -4.25 |
LogD(Computed by ADMETlab 2.0) | 2.831 |
logP(Computed by ADMETlab 2.0) | 2.708 |
TPSA(Computed by SwissADME) | 57.15 |
Hbond Acceptor(Computed by SwissADME) | 5 |
Hbond Donor(Computed by SwissADME) | 1 |
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) | 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) | -5.91 |
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 |