Chemoinformaics analysis of Shuterol
Molecular Weight | 354.358 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 23 |
Exact Molecular Weight | 354.11 | nRing | 4 |
Solubility: LogS | -3.999 | nHRing | 2 |
Solubility: LogP | 3.742 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 50.2143 |
nHD | 3 | BPOL | 22.3977 |
QED | 0.728 |
Synth | 3.89 |
Natural Product Likeliness | 2.036 |
NR-PPAR-gamma | 0.663 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.922 |
HIA | 0.007 |
CACO-2 | -5.352 |
MDCK | 0.0000138 |
BBB | 0.036 |
PPB | 0.970528 |
VDSS | 0.59 |
FU | 0.0256982 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.233 |
CYP2c19-sub | 0.197 |
CYP2c9-inh | 0.745 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.569 |
CYP2d6-sub | 0.306 |
CYP3a4-inh | 0.43 |
CYP3a4-sub | 0.46 |
CL | 4.479 |
T12 | 0.487 |
hERG | 0.015 |
Ames | 0.171 |
ROA | 0.764 |
SkinSen | 0.557 |
Carcinogencity | 0.149 |
EI | 0.126 |
Respiratory | 0.32 |
NR-Aromatase | 0.181 |
Antiviral | Yes |
Prediction | 0.781026 |