Chemoinformaics analysis of ANDROGRAPHISIDE
Molecular Weight | 512.596 | nRot | 6 |
Heavy Atom Molecular Weight | 472.276 | nRig | 25 |
Exact Molecular Weight | 512.262 | nRing | 4 |
Solubility: LogS | -2.019 | nHRing | 2 |
Solubility: LogP | -0.132 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 78.1117 |
nHD | 6 | BPOL | 46.2043 |
QED | 0.204 |
Synth | 5.374 |
Natural Product Likeliness | 2.832 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.104 |
HIA | 0.947 |
CACO-2 | -5.553 |
MDCK | 0.000588921 |
BBB | 0.314 |
PPB | 0.197175 |
VDSS | 0.359 |
FU | 0.632603 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.161 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.048 |
CL | 1.559 |
T12 | 0.205 |
hERG | 0.005 |
Ames | 0.337 |
ROA | 0.091 |
SkinSen | 0.01 |
Carcinogencity | 0.028 |
EI | 0.004 |
Respiratory | 0.093 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.806682 |