Chemoinformaics analysis of Thiazole
Molecular Weight | 85.131 | nRot | 0 |
Heavy Atom Molecular Weight | 82.107 | nRig | 5 |
Exact Molecular Weight | 84.9986 | nRing | 1 |
Solubility: LogS | 0.683 | 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 | 8 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 3 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 5 |
No. of Oxygen atom | 0 | No. of Arom Bond | 5 |
nHA | 2 | APOL | 11.0104 |
nHD | 0 | BPOL | 6.60962 |
QED | 0.46 |
Synth | 3.836 |
Natural Product Likeliness | -1.786 |
NR-PPAR-gamma | 0.858 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.044 |
CACO-2 | -4.218 |
MDCK | 0.000100429 |
BBB | 0.596 |
PPB | 0.220188 |
VDSS | 1.216 |
FU | 0.877866 |
CYP1A2-inh | 0.884 |
CYP1A2-sub | 0.903 |
CYP2c19-inh | 0.306 |
CYP2c19-sub | 0.565 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.395 |
CYP2d6-inh | 0.852 |
CYP2d6-sub | 0.349 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.333 |
CL | 6.924 |
T12 | 0.861 |
hERG | 0.015 |
Ames | 0.765 |
ROA | 0.693 |
SkinSen | 0.933 |
Carcinogencity | 0.056 |
EI | 0.996 |
Respiratory | 0.93 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.911319 |