Chemoinformaics analysis of Cimicifugin
Molecular Weight | 472.71 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 30 |
Exact Molecular Weight | 472.355 | nRing | 7 |
Solubility: LogS | -4.351 | nHRing | 2 |
Solubility: LogP | 4.988 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 85.3141 |
nHD | 2 | BPOL | 51.6259 |
QED | 0.526 |
Synth | 7.1 |
Natural Product Likeliness | 2.958 |
NR-PPAR-gamma | 0.214 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.617 |
Pgp-sub | 0.001 |
HIA | 0.02 |
CACO-2 | -5.271 |
MDCK | 0.0000556 |
BBB | 0.388 |
PPB | 0.976791 |
VDSS | 1.388 |
FU | 0.0107274 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.617 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.119 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.479 |
CYP3a4-inh | 0.47 |
CYP3a4-sub | 0.354 |
CL | 14.072 |
T12 | 0.018 |
hERG | 0.417 |
Ames | 0.044 |
ROA | 0.955 |
SkinSen | 0.339 |
Carcinogencity | 0.068 |
EI | 0.012 |
Respiratory | 0.978 |
NR-Aromatase | 0.852 |
Antiviral | Yes |
Prediction | 0.641213 |