Chemoinformaics analysis of Pratenol B
Molecular Weight | 304.254 | nRot | 5 |
Heavy Atom Molecular Weight | 292.158 | nRig | 15 |
Exact Molecular Weight | 304.058 | nRing | 2 |
Solubility: LogS | -2.483 | nHRing | 1 |
Solubility: LogP | 1.059 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 38.6655 |
nHD | 3 | BPOL | 16.3785 |
QED | 0.552 |
Synth | 3.064 |
Natural Product Likeliness | 0.99 |
NR-PPAR-gamma | 0.827 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.476 |
CACO-2 | -5.826 |
MDCK | 0.0000131 |
BBB | 0.026 |
PPB | 0.84442 |
VDSS | 0.391 |
FU | 0.119733 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.454 |
CYP2c9-sub | 0.812 |
CYP2d6-inh | 0.053 |
CYP2d6-sub | 0.122 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.047 |
CL | 1.619 |
T12 | 0.958 |
hERG | 0.01 |
Ames | 0.898 |
ROA | 0.937 |
SkinSen | 0.927 |
Carcinogencity | 0.178 |
EI | 0.297 |
Respiratory | 0.538 |
NR-Aromatase | 0.035 |
Antiviral | Yes |
Prediction | 0.818971 |