Chemoinformaics analysis of HYDRANGENOSIDE A
Molecular Weight | 620.648 | nRot | 12 |
Heavy Atom Molecular Weight | 580.328 | nRig | 28 |
Exact Molecular Weight | 620.247 | nRing | 4 |
Solubility: LogS | -1.251 | nHRing | 3 |
Solubility: LogP | -0.239 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 88.8677 |
nHD | 5 | BPOL | 51.4123 |
QED | 0.159 |
Synth | 5.136 |
Natural Product Likeliness | 2.258 |
NR-PPAR-gamma | 0.751 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.021 |
HIA | 0.954 |
CACO-2 | -5.706 |
MDCK | 0.0000388 |
BBB | 0.543 |
PPB | 0.602198 |
VDSS | 0.337 |
FU | 0.40697 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.369 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.233 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.256 |
CL | 1.779 |
T12 | 0.684 |
hERG | 0.062 |
Ames | 0.372 |
ROA | 0.892 |
SkinSen | 0.017 |
Carcinogencity | 0.947 |
EI | 0.006 |
Respiratory | 0.364 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.825104 |