Chemoinformaics analysis of TAXUSPINE-R
Molecular Weight | 654.706 | nRot | 7 |
Heavy Atom Molecular Weight | 608.338 | nRig | 23 |
Exact Molecular Weight | 654.289 | nRing | 3 |
Solubility: LogS | -3.554 | nHRing | 0 |
Solubility: LogP | 1.665 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 95.3405 |
nHD | 2 | BPOL | 61.7715 |
QED | 0.228 |
Synth | 5.881 |
Natural Product Likeliness | 2.553 |
NR-PPAR-gamma | 0.487 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.998 |
HIA | 0.998 |
CACO-2 | -5.241 |
MDCK | 0.000250084 |
BBB | 0.286 |
PPB | 0.469796 |
VDSS | 0.965 |
FU | 0.256175 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.064 |
CYP2d6-inh | 0.053 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.111 |
CYP3a4-sub | 0.476 |
CL | 2.22 |
T12 | 0.079 |
hERG | 0.001 |
Ames | 0.022 |
ROA | 0.39 |
SkinSen | 0.007 |
Carcinogencity | 0.027 |
EI | 0.009 |
Respiratory | 0.003 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.791574 |