Chemoinformaics analysis of Deoxyschisandrin
Molecular Weight | 416.514 | nRot | 6 |
Heavy Atom Molecular Weight | 384.258 | nRig | 18 |
Exact Molecular Weight | 416.22 | nRing | 3 |
Solubility: LogS | -5.152 | nHRing | 0 |
Solubility: LogP | 4.436 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 66.2294 |
nHD | 0 | BPOL | 42.5186 |
QED | 0.676 |
Synth | 3.258 |
Natural Product Likeliness | 0.795 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.989 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.783 |
MDCK | 0.0000296 |
BBB | 0.054 |
PPB | 0.696402 |
VDSS | 0.684 |
FU | 0.199757 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.988 |
CYP2c19-inh | 0.416 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.125 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.925 |
CYP3a4-inh | 0.666 |
CYP3a4-sub | 0.91 |
CL | 5.617 |
T12 | 0.114 |
hERG | 0.37 |
Ames | 0.088 |
ROA | 0.211 |
SkinSen | 0.61 |
Carcinogencity | 0.043 |
EI | 0.101 |
Respiratory | 0.045 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.660774 |