Chemoinformaics analysis of Pendulin
Molecular Weight | 506.46 | nRot | 7 |
Heavy Atom Molecular Weight | 480.252 | nRig | 24 |
Exact Molecular Weight | 506.142 | nRing | 4 |
Solubility: LogS | -3.812 | nHRing | 2 |
Solubility: LogP | 1.155 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 67.0406 |
nHD | 5 | BPOL | 37.3674 |
QED | 0.298 |
Synth | 3.901 |
Natural Product Likeliness | 1.701 |
NR-PPAR-gamma | 0.934 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.815 |
Pgp-sub | 0.494 |
HIA | 0.083 |
CACO-2 | -5.704 |
MDCK | 0.000035 |
BBB | 0.312 |
PPB | 0.698191 |
VDSS | 0.969 |
FU | 0.259391 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.554 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.543 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.062 |
CL | 3.647 |
T12 | 0.531 |
hERG | 0.154 |
Ames | 0.726 |
ROA | 0.037 |
SkinSen | 0.031 |
Carcinogencity | 0.359 |
EI | 0.01 |
Respiratory | 0.015 |
NR-Aromatase | 0.832 |
Antiviral | Yes |
Prediction | 0.86754 |