Chemoinformaics analysis of TAXUSPINE-D
Molecular Weight | 724.8 | nRot | 8 |
Heavy Atom Molecular Weight | 676.416 | nRig | 31 |
Exact Molecular Weight | 724.31 | nRing | 4 |
Solubility: LogS | -4.385 | nHRing | 0 |
Solubility: LogP | 3.248 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 107.562 |
nHD | 1 | BPOL | 63.7779 |
QED | 0.171 |
Synth | 6.038 |
Natural Product Likeliness | 2.037 |
NR-PPAR-gamma | 0.102 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.805 |
HIA | 0.946 |
CACO-2 | -5.157 |
MDCK | 0.000129468 |
BBB | 0.916 |
PPB | 0.584457 |
VDSS | 1.526 |
FU | 0.190634 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.265 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.076 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.387 |
CYP3a4-sub | 0.531 |
CL | 2.714 |
T12 | 0.026 |
hERG | 0.004 |
Ames | 0.013 |
ROA | 0.82 |
SkinSen | 0.036 |
Carcinogencity | 0.028 |
EI | 0.007 |
Respiratory | 0.925 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.867507 |