Chemoinformaics analysis of PEDICULARIOSIDE I
Molecular Weight | 784.761 | nRot | 14 |
Heavy Atom Molecular Weight | 736.377 | nRig | 32 |
Exact Molecular Weight | 784.279 | nRing | 5 |
Solubility: LogS | -1.813 | nHRing | 3 |
Solubility: LogP | -0.611 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 36 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 19 | APOL | 107.364 |
nHD | 9 | BPOL | 64.6459 |
QED | 0.074 |
Synth | 5.252 |
Natural Product Likeliness | 1.448 |
NR-PPAR-gamma | 0.943 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.986 |
HIA | 0.997 |
CACO-2 | -6.379 |
MDCK | 0.000159354 |
BBB | 0.205 |
PPB | 0.878928 |
VDSS | 0.178 |
FU | 0.145464 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.234 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.22 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.017 |
CL | 0.823 |
T12 | 0.364 |
hERG | 0.068 |
Ames | 0.155 |
ROA | 0.03 |
SkinSen | 0.023 |
Carcinogencity | 0.087 |
EI | 0.004 |
Respiratory | 0.013 |
NR-Aromatase | 0.851 |
Antiviral | Yes |
Prediction | 0.77273 |