Chemoinformaics analysis of Chamaejasmenin C
Molecular Weight | 584.577 | nRot | 6 |
Heavy Atom Molecular Weight | 556.353 | nRig | 36 |
Exact Molecular Weight | 584.168 | nRing | 6 |
Solubility: LogS | -5.087 | nHRing | 2 |
Solubility: LogP | 4.721 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 10 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 81.8002 |
nHD | 3 | BPOL | 38.5058 |
QED | 0.27 |
Synth | 4.015 |
Natural Product Likeliness | 0.859 |
NR-PPAR-gamma | 0.78 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.98 |
Pgp-sub | 0 |
HIA | 0.075 |
CACO-2 | -5.431 |
MDCK | 0.0000189 |
BBB | 0.001 |
PPB | 0.9761 |
VDSS | 0.584 |
FU | 0.0199685 |
CYP1A2-inh | 0.134 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.96 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.921 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.275 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.895 |
CYP3a4-sub | 0.291 |
CL | 3.668 |
T12 | 0.038 |
hERG | 0.073 |
Ames | 0.42 |
ROA | 0.912 |
SkinSen | 0.327 |
Carcinogencity | 0.05 |
EI | 0.484 |
Respiratory | 0.1 |
NR-Aromatase | 0.761 |
Antiviral | Yes |
Prediction | 0.82265 |