IPAD-DB ID | C00586 |
Name | Caffeine |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 8 H 1 0 N 4 O 2 |
Molecular Weight | 194.19g/mol |
IUPAC Name | 1, 3, 7-trimethylpurine-2, 6-dione |
InChI | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H, 1-3H3 |
InChIKey | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
Canonical SMILES | CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
PubChem CID | 2519 |
DrugBank Accession Number | - |
CAS Registry Number | 58-08-2, 95789-13-2 |
Molecular Weight(Computed by SwissADME) | 194.19 |
Hac(Computed by SwissADME) | 14 |
Volume(Computed by ADMETlab 2.0) | 180.833 |
Density(Computed by ADMETlab 2.0) | 1.073 |
nRing(Computed by ADMETlab 2.0) | 2 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 6 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 12 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -0.883 |
LogD(Computed by ADMETlab 2.0) | 0.1 |
logP(Computed by ADMETlab 2.0) | 0.048 |
TPSA(Computed by SwissADME) | 61.82 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) | 0 |
GI Absorption(Computed by SwissADME) | High |
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) | -7.53 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |