Chemoinformaics analysis of Baccatin III
Molecular Weight | 586.634 | nRot | 4 |
Heavy Atom Molecular Weight | 548.33 | nRig | 30 |
Exact Molecular Weight | 586.241 | nRing | 5 |
Solubility: LogS | -4.39 | nHRing | 1 |
Solubility: LogP | 2.175 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 85.9301 |
nHD | 3 | BPOL | 48.5379 |
QED | 0.348 |
Synth | 5.615 |
Natural Product Likeliness | 2.434 |
NR-PPAR-gamma | 0.884 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.997 |
HIA | 0.466 |
CACO-2 | -5.36 |
MDCK | 0.000062 |
BBB | 0.387 |
PPB | 0.635399 |
VDSS | 0.652 |
FU | 0.22743 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.066 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.314 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.043 |
CYP3a4-inh | 0.531 |
CYP3a4-sub | 0.51 |
CL | 3.711 |
T12 | 0.145 |
hERG | 0.078 |
Ames | 0.012 |
ROA | 0.419 |
SkinSen | 0.259 |
Carcinogencity | 0.121 |
EI | 0.01 |
Respiratory | 0.98 |
NR-Aromatase | 0.879 |
Antiviral | Yes |
Prediction | 0.763768 |