Chemoinformaics analysis of TAXUSPINE-B
Molecular Weight | 622.711 | nRot | 6 |
Heavy Atom Molecular Weight | 580.375 | nRig | 31 |
Exact Molecular Weight | 622.278 | nRing | 4 |
Solubility: LogS | -4.693 | nHRing | 0 |
Solubility: LogP | 3.911 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 94.4753 |
nHD | 1 | BPOL | 53.4187 |
QED | 0.146 |
Synth | 6.482 |
Natural Product Likeliness | 1.918 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.003 |
HIA | 0.548 |
CACO-2 | -4.918 |
MDCK | 0.0000515 |
BBB | 0.698 |
PPB | 0.925501 |
VDSS | 0.96 |
FU | 0.0735515 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.025 |
CYP2c19-inh | 0.112 |
CYP2c19-sub | 0.226 |
CYP2c9-inh | 0.33 |
CYP2c9-sub | 0.307 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.499 |
CYP3a4-sub | 0.535 |
CL | 2.609 |
T12 | 0.08 |
hERG | 0.006 |
Ames | 0.031 |
ROA | 0.577 |
SkinSen | 0.053 |
Carcinogencity | 0.044 |
EI | 0.007 |
Respiratory | 0.735 |
NR-Aromatase | 0.75 |
Antiviral | Yes |
Prediction | 0.859478 |