Chemoinformaics analysis of Bisjatrorrhizine
Molecular Weight | 674.75 | nRot | 7 |
Heavy Atom Molecular Weight | 636.446 | nRig | 42 |
Exact Molecular Weight | 674.262 | nRing | 8 |
Solubility: LogS | -5.922 | nHRing | 4 |
Solubility: LogP | 6.026 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 100.754 |
nHD | 2 | BPOL | 52.5539 |
QED | 0.272 |
Synth | 4.34 |
Natural Product Likeliness | 0.375 |
NR-PPAR-gamma | 0.389 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.067 |
Pgp-sub | 0.036 |
HIA | 0.01 |
CACO-2 | -5.905 |
MDCK | 0.0000398 |
BBB | 0.005 |
PPB | 0.77507 |
VDSS | 0.571 |
FU | 0.272633 |
CYP1A2-inh | 0.695 |
CYP1A2-sub | 0.896 |
CYP2c19-inh | 0.133 |
CYP2c19-sub | 0.897 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.597 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.16 |
CYP3a4-sub | 0.691 |
CL | 2.096 |
T12 | 0.445 |
hERG | 0.693 |
Ames | 0.428 |
ROA | 0.605 |
SkinSen | 0.937 |
Carcinogencity | 0.044 |
EI | 0.01 |
Respiratory | 0.849 |
NR-Aromatase | 0.944 |
Antiviral | Yes |
Prediction | 0.8758 |