Chemoinformaics analysis of 7beta-Hydroxy-8-epiiridodial glucoside
Molecular Weight | 346.376 | nRot | 3 |
Heavy Atom Molecular Weight | 320.168 | nRig | 16 |
Exact Molecular Weight | 346.163 | nRing | 3 |
Solubility: LogS | -1.065 | nHRing | 2 |
Solubility: LogP | -0.378 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 50.4726 |
nHD | 5 | BPOL | 31.2914 |
QED | 0.414 |
Synth | 5.241 |
Natural Product Likeliness | 2.86 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.356 |
HIA | 0.887 |
CACO-2 | -5.486 |
MDCK | 0.000203711 |
BBB | 0.723 |
PPB | 0.467239 |
VDSS | 0.84 |
FU | 0.485012 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.545 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.152 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.135 |
CL | 1.857 |
T12 | 0.607 |
hERG | 0.032 |
Ames | 0.106 |
ROA | 0.064 |
SkinSen | 0.029 |
Carcinogencity | 0.945 |
EI | 0.006 |
Respiratory | 0.57 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.83408 |