Chemoinformaics analysis of Cimifugin
Molecular Weight | 306.314 | nRot | 3 |
Heavy Atom Molecular Weight | 288.17 | nRig | 16 |
Exact Molecular Weight | 306.11 | nRing | 3 |
Solubility: LogS | -2.702 | nHRing | 2 |
Solubility: LogP | 1.469 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 43.5343 |
nHD | 2 | BPOL | 24.1337 |
QED | 0.89 |
Synth | 3.533 |
Natural Product Likeliness | 2.647 |
NR-PPAR-gamma | 0.434 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.063 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.773 |
MDCK | 0.0000252 |
BBB | 0.078 |
PPB | 0.611186 |
VDSS | 1.082 |
FU | 0.32342 |
CYP1A2-inh | 0.454 |
CYP1A2-sub | 0.706 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.686 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.744 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.396 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.357 |
CL | 5.798 |
T12 | 0.603 |
hERG | 0.017 |
Ames | 0.4 |
ROA | 0.259 |
SkinSen | 0.495 |
Carcinogencity | 0.296 |
EI | 0.019 |
Respiratory | 0.068 |
NR-Aromatase | 0.809 |
Antiviral | Yes |
Prediction | 0.77021 |