IPAD-DB ID | C00249 |
Name | Nodakenetin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 4 H 1 4 O 4 |
Molecular Weight | 246.26g/mol |
IUPAC Name | (2R)-2-(2-hydroxypropan-2-yl)-2, 3-dihydrofuro[3, 2-g]chromen-7-one |
InChI | InChI=1S/C14H14O4/c1-14(2, 16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5, 7, 12, 16H, 6H2, 1-2H3/t12-/m1/s1 |
InChIKey | FWYSBEAFFPBAQU-GFCCVEGCSA-N |
Canonical SMILES | CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O |
PubChem CID | 26305 |
DrugBank Accession Number | - |
CAS Registry Number | 495-32-9 |
Molecular Weight(Computed by SwissADME) | 408.4 |
Hac(Computed by SwissADME) | 29 |
Volume(Computed by ADMETlab 2.0) | 386.18 |
Density(Computed by ADMETlab 2.0) | 1.057 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 13 |
nHet(Computed by ADMETlab 2.0) | 9 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 22 |
Flexibility(Computed by ADMETlab 2.0) | 0.182 |
Stero Centers(Computed by ADMETlab 2.0) | 6 |
LogS(Computed by ADMETlab 2.0) | -2.736 |
LogD(Computed by ADMETlab 2.0) | 0.99 |
logP(Computed by ADMETlab 2.0) | -0.31 |
TPSA(Computed by SwissADME) | 138.82 Ų |
Hbond Acceptor(Computed by SwissADME) | 9 |
Hbond Donor(Computed by SwissADME) | 4 |
Rotatable Bonds(Computed by SwissADME) | 4 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
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) | -8.56 cm/s |
Lipinski(Computed by SwissADME) | Yes, 0 violation |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | Yes |
Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
Muegge(Computed by SwissADME) | Yes |
Bioavailability Score(Computed by SwissADME) | 0.55 |