Chemoinformaics analysis of Cimicifugic acid D
Molecular Weight | 418.354 | nRot | 8 |
Heavy Atom Molecular Weight | 400.21 | nRig | 16 |
Exact Molecular Weight | 418.09 | nRing | 2 |
Solubility: LogS | -2.297 | nHRing | 0 |
Solubility: LogP | 1.655 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 53.4223 |
nHD | 6 | BPOL | 22.3977 |
QED | 0.204 |
Synth | 3.49 |
Natural Product Likeliness | 1.331 |
NR-PPAR-gamma | 0.148 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.014 |
HIA | 0.259 |
CACO-2 | -6.236 |
MDCK | 0.0000103 |
BBB | 0.048 |
PPB | 0.970974 |
VDSS | 0.215 |
FU | 0.0245509 |
CYP1A2-inh | 0.064 |
CYP1A2-sub | 0.019 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.332 |
CYP2c9-sub | 0.712 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.02 |
CL | 1.888 |
T12 | 0.947 |
hERG | 0.015 |
Ames | 0.017 |
ROA | 0.067 |
SkinSen | 0.698 |
Carcinogencity | 0.069 |
EI | 0.178 |
Respiratory | 0.022 |
NR-Aromatase | 0.038 |
Antiviral | Yes |
Prediction | 0.622761 |