Chemoinformaics analysis of Theobromine
Molecular Weight | 180.167 | nRot | 0 |
Heavy Atom Molecular Weight | 172.103 | nRig | 12 |
Exact Molecular Weight | 180.065 | nRing | 2 |
Solubility: LogS | -2.504 | nHRing | 2 |
Solubility: LogP | -0.623 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 23.0283 |
nHD | 1 | BPOL | 14.8917 |
QED | 0.562 |
Synth | 2.472 |
Natural Product Likeliness | -1.114 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.622 |
HIA | 0.042 |
CACO-2 | -5.332 |
MDCK | 0.0000083 |
BBB | 0.773 |
PPB | 0.351455 |
VDSS | 1.386 |
FU | 0.643338 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.235 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.131 |
CL | 5.745 |
T12 | 0.914 |
hERG | 0.008 |
Ames | 0.052 |
ROA | 0.291 |
SkinSen | 0.04 |
Carcinogencity | 0.112 |
EI | 0.07 |
Respiratory | 0.534 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.67944 |