Chemoinformaics analysis of ajmalan-17-ol, 19,20-didehydro-, (17r,19e)-(9ci)
Molecular Weight | 308.425 | nRot | 0 |
Heavy Atom Molecular Weight | 284.233 | nRig | 25 |
Exact Molecular Weight | 308.189 | nRing | 7 |
Solubility: LogS | -3.87 | nHRing | 5 |
Solubility: LogP | 2.191 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 52.405 |
nHD | 1 | BPOL | 27.497 |
QED | 0.744 |
Synth | 6.421 |
Natural Product Likeliness | 2.411 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.383 |
Pgp-sub | 0.858 |
HIA | 0.977 |
CACO-2 | -4.798 |
MDCK | 0.0000214 |
BBB | 0.981 |
PPB | 0.75733 |
VDSS | 3.148 |
FU | 0.239505 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.269 |
CYP2d6-inh | 0.36 |
CYP2d6-sub | 0.873 |
CYP3a4-inh | 0.625 |
CYP3a4-sub | 0.791 |
CL | 11.7 |
T12 | 0.124 |
hERG | 0.022 |
Ames | 0.084 |
ROA | 0.754 |
SkinSen | 0.126 |
Carcinogencity | 0.825 |
EI | 0.011 |
Respiratory | 0.936 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.664561 |