Chemoinformaics analysis of prunusol
Molecular Weight | 548.808 | nRot | 13 |
Heavy Atom Molecular Weight | 496.392 | nRig | 23 |
Exact Molecular Weight | 548.387 | nRing | 4 |
Solubility: LogS | -7.213 | nHRing | 2 |
Solubility: LogP | 10.445 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 98.0012 |
nHD | 1 | BPOL | 56.5068 |
QED | 0.2 |
Synth | 4.241 |
Natural Product Likeliness | 1.098 |
NR-PPAR-gamma | 0.128 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.948 |
Pgp-sub | 0.049 |
HIA | 0.002 |
CACO-2 | -5.068 |
MDCK | 0.0000131 |
BBB | 0.565 |
PPB | 1.01262 |
VDSS | 2.415 |
FU | 0.01234 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.216 |
CYP2c19-inh | 0.593 |
CYP2c19-sub | 0.436 |
CYP2c9-inh | 0.196 |
CYP2c9-sub | 0.992 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.174 |
CYP3a4-inh | 0.313 |
CYP3a4-sub | 0.558 |
CL | 4.147 |
T12 | 0.052 |
hERG | 0.03 |
Ames | 0.02 |
ROA | 0.879 |
SkinSen | 0.96 |
Carcinogencity | 0.048 |
EI | 0.113 |
Respiratory | 0.804 |
NR-Aromatase | 0.797 |
Antiviral | Yes |
Prediction | 0.784453 |