Chemoinformaics analysis of Ajmalidine
Molecular Weight | 324.424 | nRot | 1 |
Heavy Atom Molecular Weight | 300.232 | nRig | 25 |
Exact Molecular Weight | 324.184 | nRing | 7 |
Solubility: LogS | -3.632 | nHRing | 5 |
Solubility: LogP | 2.231 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 5 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 53.207 |
nHD | 1 | BPOL | 28.365 |
QED | 0.855 |
Synth | 6.459 |
Natural Product Likeliness | 1.895 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.992 |
HIA | 0.943 |
CACO-2 | -5.036 |
MDCK | 0.0000247 |
BBB | 0.925 |
PPB | 0.768912 |
VDSS | 3.148 |
FU | 0.212929 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.084 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.784 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.127 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.777 |
CYP3a4-inh | 0.463 |
CYP3a4-sub | 0.799 |
CL | 10.391 |
T12 | 0.225 |
hERG | 0.114 |
Ames | 0.086 |
ROA | 0.801 |
SkinSen | 0.334 |
Carcinogencity | 0.812 |
EI | 0.022 |
Respiratory | 0.953 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.683999 |