Chemoinformaics analysis of Schizandrin
Molecular Weight | 432.513 | nRot | 6 |
Heavy Atom Molecular Weight | 400.257 | nRig | 18 |
Exact Molecular Weight | 432.215 | nRing | 3 |
Solubility: LogS | -3.943 | nHRing | 0 |
Solubility: LogP | 2.991 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 67.0314 |
nHD | 1 | BPOL | 42.5186 |
QED | 0.742 |
Synth | 3.444 |
Natural Product Likeliness | 1.318 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.981 |
Pgp-sub | 0.004 |
HIA | 0.012 |
CACO-2 | -4.714 |
MDCK | 0.0000278 |
BBB | 0.045 |
PPB | 0.717626 |
VDSS | 0.59 |
FU | 0.233884 |
CYP1A2-inh | 0.066 |
CYP1A2-sub | 0.987 |
CYP2c19-inh | 0.139 |
CYP2c19-sub | 0.942 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.55 |
CYP3a4-sub | 0.902 |
CL | 5.857 |
T12 | 0.187 |
hERG | 0.35 |
Ames | 0.069 |
ROA | 0.176 |
SkinSen | 0.15 |
Carcinogencity | 0.029 |
EI | 0.033 |
Respiratory | 0.022 |
NR-Aromatase | 0.849 |
Antiviral | Yes |
Prediction | 0.727629 |