Chemoinformaics analysis of Pedunculariside
Molecular Weight | 496.465 | nRot | 7 |
Heavy Atom Molecular Weight | 468.241 | nRig | 23 |
Exact Molecular Weight | 496.158 | nRing | 4 |
Solubility: LogS | -1.575 | nHRing | 2 |
Solubility: LogP | -0.385 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 66.7042 |
nHD | 6 | BPOL | 37.6378 |
QED | 0.196 |
Synth | 4.685 |
Natural Product Likeliness | 2.149 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.856 |
HIA | 0.959 |
CACO-2 | -6.036 |
MDCK | 0.000131032 |
BBB | 0.722 |
PPB | 0.359677 |
VDSS | 0.383 |
FU | 0.431614 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.278 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.379 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.16 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.085 |
CL | 1.92 |
T12 | 0.683 |
hERG | 0.006 |
Ames | 0.077 |
ROA | 0.253 |
SkinSen | 0.013 |
Carcinogencity | 0.976 |
EI | 0.006 |
Respiratory | 0.236 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.819332 |