Chemoinformaics analysis of Cimicifugic acid A
Molecular Weight | 448.38 | nRot | 9 |
Heavy Atom Molecular Weight | 428.22 | nRig | 16 |
Exact Molecular Weight | 448.101 | nRing | 2 |
Solubility: LogS | -2.364 | nHRing | 0 |
Solubility: LogP | 1.576 | 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 | 3.545 |
Natural Product Likeliness | 1.294 |
NR-PPAR-gamma | 0.315 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.036 |
HIA | 0.593 |
CACO-2 | -6.252 |
MDCK | 0.0000141 |
BBB | 0.065 |
PPB | 0.975076 |
VDSS | 0.264 |
FU | 0.026086 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.047 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.303 |
CYP2c9-sub | 0.492 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.017 |
CL | 2.321 |
T12 | 0.96 |
hERG | 0.011 |
Ames | 0.018 |
ROA | 0.025 |
SkinSen | 0.621 |
Carcinogencity | 0.069 |
EI | 0.174 |
Respiratory | 0.027 |
NR-Aromatase | 0.05 |
Antiviral | Yes |
Prediction | 0.763233 |