Chemoinformaics analysis of TAXUSPINE-J
Molecular Weight | 666.764 | nRot | 8 |
Heavy Atom Molecular Weight | 620.396 | nRig | 29 |
Exact Molecular Weight | 666.304 | nRing | 4 |
Solubility: LogS | -4.06 | nHRing | 0 |
Solubility: LogP | 3.158 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 101.284 |
nHD | 1 | BPOL | 59.1675 |
QED | 0.176 |
Synth | 5.091 |
Natural Product Likeliness | 2.43 |
NR-PPAR-gamma | 0.868 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.979 |
HIA | 0.927 |
CACO-2 | -5.173 |
MDCK | 0.000120559 |
BBB | 0.66 |
PPB | 0.822927 |
VDSS | 2.015 |
FU | 0.123107 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.025 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.266 |
CYP2c9-inh | 0.351 |
CYP2c9-sub | 0.123 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.358 |
CYP3a4-sub | 0.594 |
CL | 3.193 |
T12 | 0.015 |
hERG | 0.009 |
Ames | 0.025 |
ROA | 0.134 |
SkinSen | 0.019 |
Carcinogencity | 0.06 |
EI | 0.008 |
Respiratory | 0.951 |
NR-Aromatase | 0.408 |
Antiviral | Yes |
Prediction | 0.880068 |