Chemoinformaics analysis of TAXUSPINE-A
Molecular Weight | 728.835 | nRot | 9 |
Heavy Atom Molecular Weight | 680.451 | nRig | 35 |
Exact Molecular Weight | 728.32 | nRing | 5 |
Solubility: LogS | -4.671 | nHRing | 0 |
Solubility: LogP | 4.177 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 110.968 |
nHD | 1 | BPOL | 61.1739 |
QED | 0.138 |
Synth | 5.07 |
Natural Product Likeliness | 2.214 |
NR-PPAR-gamma | 0.935 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.675 |
HIA | 0.566 |
CACO-2 | -5.155 |
MDCK | 0.0000752 |
BBB | 0.461 |
PPB | 0.969025 |
VDSS | 2.788 |
FU | 0.0467276 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.151 |
CYP2c19-sub | 0.139 |
CYP2c9-inh | 0.343 |
CYP2c9-sub | 0.289 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.396 |
CYP3a4-sub | 0.63 |
CL | 4.162 |
T12 | 0.012 |
hERG | 0.046 |
Ames | 0.017 |
ROA | 0.333 |
SkinSen | 0.024 |
Carcinogencity | 0.076 |
EI | 0.007 |
Respiratory | 0.925 |
NR-Aromatase | 0.725 |
Antiviral | Yes |
Prediction | 0.950433 |