Chemoinformaics analysis of Cimicifugic acid F
Molecular Weight | 432.381 | nRot | 9 |
Heavy Atom Molecular Weight | 412.221 | nRig | 16 |
Exact Molecular Weight | 432.106 | nRing | 2 |
Solubility: LogS | -3.107 | nHRing | 0 |
Solubility: LogP | 1.548 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 56.4259 |
nHD | 5 | BPOL | 26.1401 |
QED | 0.286 |
Synth | 3.441 |
Natural Product Likeliness | 1.224 |
NR-PPAR-gamma | 0.526 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.047 |
HIA | 0.424 |
CACO-2 | -6.045 |
MDCK | 0.0000149 |
BBB | 0.043 |
PPB | 0.929051 |
VDSS | 0.234 |
FU | 0.0348623 |
CYP1A2-inh | 0.124 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.463 |
CYP3a4-sub | 0.025 |
CL | 1.617 |
T12 | 0.938 |
hERG | 0.007 |
Ames | 0.006 |
ROA | 0.039 |
SkinSen | 0.223 |
Carcinogencity | 0.041 |
EI | 0.337 |
Respiratory | 0.016 |
NR-Aromatase | 0.054 |
Antiviral | Yes |
Prediction | 0.628404 |