Chemoinformaics analysis of Cimicifugic acid G
Molecular Weight | 462.407 | nRot | 10 |
Heavy Atom Molecular Weight | 440.231 | nRig | 16 |
Exact Molecular Weight | 462.116 | nRing | 2 |
Solubility: LogS | -3.12 | nHRing | 0 |
Solubility: LogP | 1.474 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 60.2314 |
nHD | 5 | BPOL | 29.8826 |
QED | 0.194 |
Synth | 3.464 |
Natural Product Likeliness | 1.148 |
NR-PPAR-gamma | 0.719 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.211 |
HIA | 0.644 |
CACO-2 | -6.039 |
MDCK | 0.0000196 |
BBB | 0.06 |
PPB | 0.910038 |
VDSS | 0.286 |
FU | 0.059917 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.078 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.09 |
CYP2c9-sub | 0.916 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.156 |
CYP3a4-inh | 0.16 |
CYP3a4-sub | 0.02 |
CL | 2.532 |
T12 | 0.955 |
hERG | 0.004 |
Ames | 0.01 |
ROA | 0.019 |
SkinSen | 0.183 |
Carcinogencity | 0.033 |
EI | 0.299 |
Respiratory | 0.017 |
NR-Aromatase | 0.091 |
Antiviral | Yes |
Prediction | 0.777664 |