Chemoinformaics analysis of Ajacusine
Molecular Weight | 772.892 | nRot | 10 |
Heavy Atom Molecular Weight | 720.476 | nRig | 43 |
Exact Molecular Weight | 772.357 | nRing | 9 |
Solubility: LogS | -4.128 | nHRing | 2 |
Solubility: LogP | 4.196 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 43 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 117.505 |
nHD | 2 | BPOL | 67.7388 |
QED | 0.22 |
Synth | 7.325 |
Natural Product Likeliness | 2.109 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.249 |
Pgp-sub | 0.999 |
HIA | 0.955 |
CACO-2 | -5.76 |
MDCK | 0.0000499 |
BBB | 0.147 |
PPB | 0.958062 |
VDSS | 0.576 |
FU | 0.0520834 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.741 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.215 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.598 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.753 |
CYP3a4-sub | 0.67 |
CL | 6.941 |
T12 | 0.386 |
hERG | 0.704 |
Ames | 0.021 |
ROA | 0.121 |
SkinSen | 0.135 |
Carcinogencity | 0.022 |
EI | 0.007 |
Respiratory | 0.899 |
NR-Aromatase | 0.852 |
Antiviral | Yes |
Prediction | 0.928865 |