Chemoinformaics analysis of Cassialactone
Molecular Weight | 304.298 | nRot | 1 |
Heavy Atom Molecular Weight | 288.17 | nRig | 18 |
Exact Molecular Weight | 304.095 | nRing | 3 |
Solubility: LogS | -3.834 | nHRing | 1 |
Solubility: LogP | 3.417 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 6 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 42.2007 |
nHD | 3 | BPOL | 20.3913 |
QED | 0.694 |
Synth | 3.394 |
Natural Product Likeliness | 1.87 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.056 |
CACO-2 | -4.946 |
MDCK | 0.0000108 |
BBB | 0.058 |
PPB | 0.970866 |
VDSS | 0.939 |
FU | 0.0528899 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.848 |
CYP2c19-inh | 0.247 |
CYP2c19-sub | 0.126 |
CYP2c9-inh | 0.415 |
CYP2c9-sub | 0.814 |
CYP2d6-inh | 0.653 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.485 |
CYP3a4-sub | 0.128 |
CL | 13.741 |
T12 | 0.661 |
hERG | 0.015 |
Ames | 0.43 |
ROA | 0.019 |
SkinSen | 0.659 |
Carcinogencity | 0.034 |
EI | 0.689 |
Respiratory | 0.3 |
NR-Aromatase | 0.052 |
Antiviral | Yes |
Prediction | 0.811885 |