Chemoinformaics analysis of Iridoid
Molecular Weight | 456.4 | nRot | 5 |
Heavy Atom Molecular Weight | 432.208 | nRig | 23 |
Exact Molecular Weight | 456.127 | nRing | 4 |
Solubility: LogS | -0.695 | nHRing | 3 |
Solubility: LogP | -1.229 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 59.027 |
nHD | 5 | BPOL | 34.493 |
QED | 0.213 |
Synth | 5.614 |
Natural Product Likeliness | 2.771 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.959 |
CACO-2 | -5.72 |
MDCK | 0.000138256 |
BBB | 0.392 |
PPB | 0.200867 |
VDSS | 0.258 |
FU | 0.630383 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.238 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.217 |
CL | 1.607 |
T12 | 0.556 |
hERG | 0.012 |
Ames | 0.429 |
ROA | 0.533 |
SkinSen | 0.027 |
Carcinogencity | 0.812 |
EI | 0.006 |
Respiratory | 0.901 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.813558 |