Chemoinformaics analysis of iristectorigenin-a
Molecular Weight | 209.248 | nRot | 0 |
Heavy Atom Molecular Weight | 198.16 | nRig | 5 |
Exact Molecular Weight | 209.084 | nRing | 3 |
Solubility: LogS | 0.429 | nHRing | 1 |
Solubility: LogP | 0.809 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 1 | No. of Arom Bond | 16 |
nHA | 1 | APOL | 32.6167 |
nHD | 1 | BPOL | 12.4733 |
QED | 0.466 |
Synth | 3.428 |
Natural Product Likeliness | -0.132 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.046 |
HIA | 0.008 |
CACO-2 | -4.178 |
MDCK | 0.0000332 |
BBB | 0.97 |
PPB | 0.117861 |
VDSS | 1.165 |
FU | 0.791449 |
CYP1A2-inh | 0.671 |
CYP1A2-sub | 0.27 |
CYP2c19-inh | 0.211 |
CYP2c19-sub | 0.612 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.456 |
CYP2d6-inh | 0.116 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.221 |
CL | 10.379 |
T12 | 0.904 |
hERG | 0.053 |
Ames | 0.016 |
ROA | 0.927 |
SkinSen | 0.902 |
Carcinogencity | 0.048 |
EI | 0.995 |
Respiratory | 0.631 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.649662 |