Chemoinformaics analysis of Cimicifugic acid B
Molecular Weight | 448.38 | nRot | 9 |
Heavy Atom Molecular Weight | 428.22 | nRig | 16 |
Exact Molecular Weight | 448.101 | nRing | 2 |
Solubility: LogS | -3.008 | nHRing | 0 |
Solubility: LogP | 1.24 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | 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 | 11 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 57.2279 |
nHD | 6 | BPOL | 26.1401 |
QED | 0.181 |
Synth | 3.563 |
Natural Product Likeliness | 1.322 |
NR-PPAR-gamma | 0.566 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.044 |
HIA | 0.733 |
CACO-2 | -6.104 |
MDCK | 0.0000178 |
BBB | 0.041 |
PPB | 0.902974 |
VDSS | 0.325 |
FU | 0.0463847 |
CYP1A2-inh | 0.171 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.206 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.27 |
CYP3a4-sub | 0.012 |
CL | 2.099 |
T12 | 0.956 |
hERG | 0.004 |
Ames | 0.017 |
ROA | 0.022 |
SkinSen | 0.276 |
Carcinogencity | 0.033 |
EI | 0.658 |
Respiratory | 0.017 |
NR-Aromatase | 0.058 |
Antiviral | Yes |
Prediction | 0.763233 |