Chemoinformaics analysis of Thymine
Molecular Weight | 126.115 | nRot | 0 |
Heavy Atom Molecular Weight | 120.067 | nRig | 8 |
Exact Molecular Weight | 126.043 | nRing | 1 |
Solubility: LogS | -1.486 | nHRing | 1 |
Solubility: LogP | -0.417 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 16.1548 |
nHD | 2 | BPOL | 8.89524 |
QED | 0.486 |
Synth | 2.471 |
Natural Product Likeliness | -0.398 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.178 |
HIA | 0.968 |
CACO-2 | -5.064 |
MDCK | 0.0000131 |
BBB | 0.051 |
PPB | 0.126674 |
VDSS | 0.425 |
FU | 0.784191 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.156 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.243 |
CL | 7.909 |
T12 | 0.945 |
hERG | 0.018 |
Ames | 0.021 |
ROA | 0.117 |
SkinSen | 0.301 |
Carcinogencity | 0.132 |
EI | 0.971 |
Respiratory | 0.017 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.859715 |