Chemoinformaics analysis of Taxuspine-L
Molecular Weight | 798.835 | nRot | 10 |
Heavy Atom Molecular Weight | 748.435 | nRig | 35 |
Exact Molecular Weight | 798.31 | nRing | 5 |
Solubility: LogS | -4.007 | nHRing | 1 |
Solubility: LogP | 2.642 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 1 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 41 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 16 | No. of Arom Bond | 6 |
nHA | 16 | APOL | 114.642 |
nHD | 1 | BPOL | 70.1244 |
QED | 0.156 |
Synth | 6.723 |
Natural Product Likeliness | 1.967 |
NR-PPAR-gamma | 0.539 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.379 |
HIA | 0.981 |
CACO-2 | -5.241 |
MDCK | 0.000214022 |
BBB | 0.645 |
PPB | 0.349239 |
VDSS | 1.423 |
FU | 0.330135 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.087 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0.393 |
CYP2d6-sub | 0.04 |
CYP3a4-inh | 0.363 |
CYP3a4-sub | 0.389 |
CL | 2.523 |
T12 | 0.01 |
hERG | 0.028 |
Ames | 0.018 |
ROA | 0.961 |
SkinSen | 0.013 |
Carcinogencity | 0.046 |
EI | 0.005 |
Respiratory | 0.381 |
NR-Aromatase | 0.061 |
Antiviral | Yes |
Prediction | 0.878182 |