Chemoinformaics analysis of HYDRANGENOSIDE D
Molecular Weight | 578.611 | nRot | 10 |
Heavy Atom Molecular Weight | 540.307 | nRig | 27 |
Exact Molecular Weight | 578.236 | nRing | 4 |
Solubility: LogS | -1.377 | nHRing | 3 |
Solubility: LogP | 0.075 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 83.3921 |
nHD | 5 | BPOL | 48.5379 |
QED | 0.192 |
Synth | 5.036 |
Natural Product Likeliness | 2.269 |
NR-PPAR-gamma | 0.618 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.921 |
CACO-2 | -5.745 |
MDCK | 0.000062 |
BBB | 0.485 |
PPB | 0.623285 |
VDSS | 0.39 |
FU | 0.366213 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.64 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.27 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.18 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.347 |
CL | 1.623 |
T12 | 0.527 |
hERG | 0.063 |
Ames | 0.326 |
ROA | 0.862 |
SkinSen | 0.029 |
Carcinogencity | 0.952 |
EI | 0.007 |
Respiratory | 0.366 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.706635 |