Chemoinformaics analysis of Taxusin
Molecular Weight | 504.62 | nRot | 4 |
Heavy Atom Molecular Weight | 464.3 | nRig | 22 |
Exact Molecular Weight | 504.272 | nRing | 3 |
Solubility: LogS | -4.226 | nHRing | 0 |
Solubility: LogP | 3.255 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 79.8477 |
nHD | 0 | BPOL | 50.5443 |
QED | 0.314 |
Synth | 5.47 |
Natural Product Likeliness | 2.643 |
NR-PPAR-gamma | 0.705 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.958 |
HIA | 0.792 |
CACO-2 | -4.954 |
MDCK | 0.0000909 |
BBB | 0.688 |
PPB | 0.796504 |
VDSS | 1.843 |
FU | 0.168596 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.318 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.099 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.332 |
CYP3a4-sub | 0.463 |
CL | 3.293 |
T12 | 0.012 |
hERG | 0.002 |
Ames | 0.014 |
ROA | 0.114 |
SkinSen | 0.018 |
Carcinogencity | 0.049 |
EI | 0.025 |
Respiratory | 0.84 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.690748 |