Chemoinformaics analysis of Chasmaconitine
Molecular Weight | 613.748 | nRot | 9 |
Heavy Atom Molecular Weight | 566.372 | nRig | 32 |
Exact Molecular Weight | 613.325 | nRing | 7 |
Solubility: LogS | -3.911 | nHRing | 1 |
Solubility: LogP | 2.549 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 47 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 96.4373 |
nHD | 1 | BPOL | 61.0127 |
QED | 0.417 |
Synth | 7.069 |
Natural Product Likeliness | 2.94 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.975 |
Pgp-sub | 0.996 |
HIA | 0.078 |
CACO-2 | -5.387 |
MDCK | 0.0000633 |
BBB | 0.094 |
PPB | 0.228081 |
VDSS | 1.337 |
FU | 0.468818 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.672 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0.219 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.655 |
CYP3a4-sub | 0.478 |
CL | 6.867 |
T12 | 0.358 |
hERG | 0.935 |
Ames | 0.009 |
ROA | 0.527 |
SkinSen | 0.092 |
Carcinogencity | 0.016 |
EI | 0.008 |
Respiratory | 0.974 |
NR-Aromatase | 0.088 |
Antiviral | Yes |
Prediction | 0.817038 |