IPAD-DB ID | C00424 |
Name | Adenosine |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 0 H 1 3 N 5 O 4 |
Molecular Weight | 267.24g/mol |
IUPAC Name | (2R, 3R, 4S, 5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3, 4-diol |
InChI | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4, 6-7, 10, 16-18H, 1H2, (H2, 11, 12, 13)/t4-, 6-, 7-, 10-/m1/s1 |
InChIKey | OIRDTQYFTABQOQ-KQYNXXCUSA-N |
Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N |
PubChem CID | 60961 |
DrugBank Accession Number | - |
CAS Registry Number | 58-61-7 |
Molecular Weight(Computed by SwissADME) | 267.24 |
Hac(Computed by SwissADME) | 19 |
Volume(Computed by ADMETlab 2.0) | 235.446 |
Density(Computed by ADMETlab 2.0) | 1.134 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 9 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 16 |
Flexibility(Computed by ADMETlab 2.0) | 0.125 |
Stero Centers(Computed by ADMETlab 2.0) | 4 |
LogS(Computed by ADMETlab 2.0) | -1.714 |
LogD(Computed by ADMETlab 2.0) | -0.914 |
logP(Computed by ADMETlab 2.0) | -1.98 |
TPSA(Computed by SwissADME) | 139.54 Ų |
Hbond Acceptor(Computed by SwissADME) | 7 |
Hbond Donor(Computed by SwissADME) | 4 |
Rotatable Bonds(Computed by SwissADME) | 2 |
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) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.59 cm/s |
Lipinski(Computed by SwissADME) | Yes, 0 violation |
Ghose(Computed by SwissADME) | No, 1 violation: WLOGP<-0.4 |
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 |