Chemoinformaics analysis of gamma-Thio-GTP
Molecular Weight | 539.249 | nRot | 8 |
Heavy Atom Molecular Weight | 523.121 | nRig | 23 |
Exact Molecular Weight | 538.968 | nRing | 3 |
Solubility: LogS | -1.041 | nHRing | 3 |
Solubility: LogP | -3.932 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 9 |
No. of Oxygen atom | 13 | No. of Arom Bond | 10 |
nHA | 14 | APOL | 57.0847 |
nHD | 8 | BPOL | 51.8793 |
QED | 0.172 |
Synth | 6.107 |
Natural Product Likeliness | 0.606 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.214 |
HIA | 0.993 |
CACO-2 | -6.772 |
MDCK | 0.000129379 |
BBB | 0.86 |
PPB | 0.163206 |
VDSS | 0.31 |
FU | 0.749565 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.482 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.018 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.016 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.002 |
CL | 1.555 |
T12 | 0.89 |
hERG | 0.009 |
Ames | 0.187 |
ROA | 0.113 |
SkinSen | 0.341 |
Carcinogencity | 0.633 |
EI | 0.011 |
Respiratory | 0.875 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.62314 |