Chemoinformaics analysis of Woodrosin II
Molecular Weight | 1371.56 | nRot | 20 |
Heavy Atom Molecular Weight | 1260.69 | nRig | 56 |
Exact Molecular Weight | 1370.71 | nRing | 6 |
Solubility: LogS | -3.779 | nHRing | 6 |
Solubility: LogP | 4.406 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 205 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 95 | No. of Aromatic Carbocycles | 0 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 110 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 65 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 30 | No. of Arom Bond | 0 |
nHA | 30 | APOL | 205.957 |
nHD | 10 | BPOL | 140.733 |
QED | 0.046 |
Synth | 7.846 |
Natural Product Likeliness | 1.25 |
NR-PPAR-gamma | 0.015 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.982 |
HIA | 0.984 |
CACO-2 | -5.678 |
MDCK | 0.00056608 |
BBB | 0.059 |
PPB | 0.787347 |
VDSS | 0.139 |
FU | 0.0937058 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.3 |
CYP3a4-sub | 0.095 |
CL | 0.727 |
T12 | 0.013 |
hERG | 0.06 |
Ames | 0.067 |
ROA | 0.75 |
SkinSen | 0.007 |
Carcinogencity | 0.028 |
EI | 0.001 |
Respiratory | 0.002 |
NR-Aromatase | 0.434 |
Antiviral | Yes |
Prediction | 0.73749 |