Chemoinformaics analysis of Jesaconitine
Molecular Weight | 675.772 | nRot | 10 |
Heavy Atom Molecular Weight | 626.38 | nRig | 32 |
Exact Molecular Weight | 675.326 | nRing | 7 |
Solubility: LogS | -3.799 | nHRing | 1 |
Solubility: LogP | 1.491 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 101.847 |
nHD | 3 | BPOL | 64.7551 |
QED | 0.297 |
Synth | 7.273 |
Natural Product Likeliness | 2.882 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.993 |
HIA | 0.438 |
CACO-2 | -5.398 |
MDCK | 0.0000984 |
BBB | 0.063 |
PPB | 0.227788 |
VDSS | 0.698 |
FU | 0.506853 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.827 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.604 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.019 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.431 |
CYP3a4-inh | 0.515 |
CYP3a4-sub | 0.36 |
CL | 3.948 |
T12 | 0.547 |
hERG | 0.892 |
Ames | 0.037 |
ROA | 0.425 |
SkinSen | 0.116 |
Carcinogencity | 0.007 |
EI | 0.007 |
Respiratory | 0.947 |
NR-Aromatase | 0.116 |
Antiviral | Yes |
Prediction | 0.920001 |