Chemoinformaics analysis of Ajmalicidine
Molecular Weight | 370.449 | nRot | 0 |
Heavy Atom Molecular Weight | 344.241 | nRig | 26 |
Exact Molecular Weight | 370.189 | nRing | 5 |
Solubility: LogS | -4.022 | nHRing | 4 |
Solubility: LogP | 3.409 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 6 | APOL | 57.8146 |
nHD | 1 | BPOL | 33.8434 |
QED | 0.773 |
Synth | 4.228 |
Natural Product Likeliness | 0.894 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.309 |
Pgp-sub | 0.989 |
HIA | 0.005 |
CACO-2 | -4.771 |
MDCK | 0.0000519 |
BBB | 0.669 |
PPB | 0.888249 |
VDSS | 1.794 |
FU | 0.107317 |
CYP1A2-inh | 0.082 |
CYP1A2-sub | 0.843 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.956 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.334 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.788 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.927 |
CL | 7.455 |
T12 | 0.729 |
hERG | 0.597 |
Ames | 0.819 |
ROA | 0.924 |
SkinSen | 0.076 |
Carcinogencity | 0.89 |
EI | 0.01 |
Respiratory | 0.896 |
NR-Aromatase | 0.341 |
Antiviral | Yes |
Prediction | 0.573248 |