Chemoinformaics analysis of Ajugose
Molecular Weight | 990.861 | nRot | 17 |
Heavy Atom Molecular Weight | 928.365 | nRig | 35 |
Exact Molecular Weight | 990.328 | nRing | 6 |
Solubility: LogS | 1.578 | nHRing | 6 |
Solubility: LogP | -6.921 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 129 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 31 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 31 | No. of Arom Bond | 0 |
nHA | 31 | APOL | 126.323 |
nHD | 20 | BPOL | 81.2948 |
QED | 0.064 |
Synth | 6.066 |
Natural Product Likeliness | 0.897 |
NR-PPAR-gamma | 0.058 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.909 |
HIA | 1 |
CACO-2 | -6.42 |
MDCK | 0.0033599 |
BBB | 0.488 |
PPB | -0.0667139 |
VDSS | -0.612 |
FU | 0.538656 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.028 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.015 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.025 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | -0.989 |
T12 | 0.221 |
hERG | 0.119 |
Ames | 0.045 |
ROA | 0.033 |
SkinSen | 0.001 |
Carcinogencity | 0.002 |
EI | 0.003 |
Respiratory | 0 |
NR-Aromatase | 0.137 |
Antiviral | Yes |
Prediction | 0.711308 |