Chemoinformaics analysis of iridoid glucoside dimer
Molecular Weight | 924.902 | nRot | 13 |
Heavy Atom Molecular Weight | 876.518 | nRig | 36 |
Exact Molecular Weight | 924.203 | nRing | 6 |
Solubility: LogS | -0.305 | nHRing | 4 |
Solubility: LogP | -0.426 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 25 | APOL | 118.042 |
nHD | 9 | BPOL | 73.9059 |
QED | 0.05 |
Synth | 6.454 |
Natural Product Likeliness | 1.378 |
NR-PPAR-gamma | 0.04 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.996 |
HIA | 1 |
CACO-2 | -6.369 |
MDCK | 0.000691406 |
BBB | 0.24 |
PPB | 0.210344 |
VDSS | 0.222 |
FU | 0.32772 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.044 |
CL | 1.063 |
T12 | 0.107 |
hERG | 0 |
Ames | 0.122 |
ROA | 0.858 |
SkinSen | 0.008 |
Carcinogencity | 0.72 |
EI | 0.004 |
Respiratory | 0.242 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.594646 |