Chemoinformaics analysis of PROCEROSIDE
Molecular Weight | 548.629 | nRot | 2 |
Heavy Atom Molecular Weight | 508.309 | nRig | 36 |
Exact Molecular Weight | 548.262 | nRing | 7 |
Solubility: LogS | -3.787 | nHRing | 3 |
Solubility: LogP | 1.843 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 83.1217 |
nHD | 4 | BPOL | 48.8083 |
QED | 0.273 |
Synth | 5.978 |
Natural Product Likeliness | 3.04 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.045 |
Pgp-sub | 0.132 |
HIA | 0.887 |
CACO-2 | -5.399 |
MDCK | 0.000027 |
BBB | 0.998 |
PPB | 0.710605 |
VDSS | 2.132 |
FU | 0.171753 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.603 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.287 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.149 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.189 |
CYP3a4-inh | 0.341 |
CYP3a4-sub | 0.155 |
CL | 5.487 |
T12 | 0.058 |
hERG | 0.23 |
Ames | 0.213 |
ROA | 0.981 |
SkinSen | 0.496 |
Carcinogencity | 0.806 |
EI | 0.007 |
Respiratory | 0.958 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.721951 |