Chemoinformaics analysis of Cuscohygrine
Molecular Weight | 224.348 | nRot | 4 |
Heavy Atom Molecular Weight | 200.156 | nRig | 11 |
Exact Molecular Weight | 224.189 | nRing | 2 |
Solubility: LogS | -0.712 | nHRing | 2 |
Solubility: LogP | 0.337 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.715 |
nHD | 0 | BPOL | 28.365 |
QED | 0.723 |
Synth | 3.356 |
Natural Product Likeliness | 0.296 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.053 |
Pgp-sub | 0.941 |
HIA | 0.048 |
CACO-2 | -4.785 |
MDCK | 0.00000835 |
BBB | 0.681 |
PPB | 0.242361 |
VDSS | 1.108 |
FU | 0.816779 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.959 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.041 |
CYP2d6-inh | 0.118 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.386 |
CL | 12.24 |
T12 | 0.567 |
hERG | 0.065 |
Ames | 0.34 |
ROA | 0.074 |
SkinSen | 0.835 |
Carcinogencity | 0.914 |
EI | 0.129 |
Respiratory | 0.948 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.829882 |