Chemoinformaics analysis of TAXUSPINE-S
Molecular Weight | 712.745 | nRot | 8 |
Heavy Atom Molecular Weight | 668.393 | nRig | 34 |
Exact Molecular Weight | 712.273 | nRing | 5 |
Solubility: LogS | -4.007 | nHRing | 1 |
Solubility: LogP | 2.117 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 37 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 102.357 |
nHD | 2 | BPOL | 59.7651 |
QED | 0.172 |
Synth | 6.516 |
Natural Product Likeliness | 2.357 |
NR-PPAR-gamma | 0.519 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.458 |
HIA | 0.975 |
CACO-2 | -5.331 |
MDCK | 0.000120189 |
BBB | 0.814 |
PPB | 0.365443 |
VDSS | 0.928 |
FU | 0.3775 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.128 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.091 |
CYP2d6-sub | 0.049 |
CYP3a4-inh | 0.44 |
CYP3a4-sub | 0.597 |
CL | 2.489 |
T12 | 0.04 |
hERG | 0.013 |
Ames | 0.02 |
ROA | 0.972 |
SkinSen | 0.015 |
Carcinogencity | 0.158 |
EI | 0.005 |
Respiratory | 0.784 |
NR-Aromatase | 0.201 |
Antiviral | Yes |
Prediction | 0.908866 |