Chemoinformaics analysis of PSEUDOBAPTIGENIN
Molecular Weight | 282.251 | nRot | 1 |
Heavy Atom Molecular Weight | 272.171 | nRig | 22 |
Exact Molecular Weight | 282.053 | nRing | 4 |
Solubility: LogS | -4.096 | nHRing | 2 |
Solubility: LogP | 3.176 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 37.3979 |
nHD | 1 | BPOL | 16.1081 |
QED | 0.743 |
Synth | 2.235 |
Natural Product Likeliness | 0.82 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.011 |
HIA | 0.003 |
CACO-2 | -4.737 |
MDCK | 0.0000278 |
BBB | 0.055 |
PPB | 0.983583 |
VDSS | 0.583 |
FU | 0.0261988 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.963 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.572 |
CYP2c9-sub | 0.915 |
CYP2d6-inh | 0.977 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.937 |
CYP3a4-sub | 0.14 |
CL | 12.029 |
T12 | 0.398 |
hERG | 0.067 |
Ames | 0.083 |
ROA | 0.245 |
SkinSen | 0.729 |
Carcinogencity | 0.905 |
EI | 0.857 |
Respiratory | 0.328 |
NR-Aromatase | 0.495 |
Antiviral | Yes |
Prediction | 0.855873 |