IPAD-DB ID | C00587 |
Name | Theobromine |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 7 H 8 N 4 O 2 |
Molecular Weight | 180.16 g/mol |
IUPAC Name | 3, 7-dimethylpurine-2, 6-dione |
InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H, 1-2H3, (H, 9, 12, 13) |
InChIKey | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
Canonical SMILES | CN1C=NC2=C1C(=O)NC(=O)N2C |
PubChem CID | - |
DrugBank Accession Number | - |
CAS Registry Number | 83-67-0 |
Molecular Weight(Computed by SwissADME) | 180.16 |
Hac(Computed by SwissADME) | 13 |
Volume(Computed by ADMETlab 2.0) | 163.537 |
Density(Computed by ADMETlab 2.0) | 1.101 |
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) | -2.504 |
LogD(Computed by ADMETlab 2.0) | -0.239 |
logP(Computed by ADMETlab 2.0) | -0.623 |
TPSA(Computed by SwissADME) | 72.68 |
Hbond Acceptor(Computed by SwissADME) | 3 |
Hbond Donor(Computed by SwissADME) | 1 |
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) | -7.95 |
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 |