Chemoinformaics analysis of Saikogenin-A
Molecular Weight | 472.71 | nRot | 2 |
Heavy Atom Molecular Weight | 424.326 | nRig | 26 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -4.278 | nHRing | 0 |
Solubility: LogP | 3.775 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 85.3141 |
nHD | 4 | BPOL | 48.1539 |
QED | 0.456 |
Synth | 5.144 |
Natural Product Likeliness | 3.247 |
NR-PPAR-gamma | 0.823 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.903 |
Pgp-sub | 0.003 |
HIA | 0.041 |
CACO-2 | -5.089 |
MDCK | 0.0000169 |
BBB | 0.67 |
PPB | 0.952437 |
VDSS | 1.139 |
FU | 0.0374284 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.197 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.19 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.343 |
CYP3a4-inh | 0.651 |
CYP3a4-sub | 0.743 |
CL | 10.444 |
T12 | 0.085 |
hERG | 0.083 |
Ames | 0.042 |
ROA | 0.108 |
SkinSen | 0.028 |
Carcinogencity | 0.088 |
EI | 0.009 |
Respiratory | 0.976 |
NR-Aromatase | 0.879 |
Antiviral | Yes |
Prediction | 0.682174 |