Chemoinformaics analysis of Caudatin
Molecular Weight | 490.637 | nRot | 4 |
Heavy Atom Molecular Weight | 448.301 | nRig | 23 |
Exact Molecular Weight | 490.293 | nRing | 4 |
Solubility: LogS | -4.05 | nHRing | 0 |
Solubility: LogP | 2.657 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 80.3793 |
nHD | 4 | BPOL | 45.6067 |
QED | 0.271 |
Synth | 5.068 |
Natural Product Likeliness | 3.125 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0.997 |
HIA | 0.026 |
CACO-2 | -4.939 |
MDCK | 0.0000158 |
BBB | 0.976 |
PPB | 0.912264 |
VDSS | 0.799 |
FU | 0.0973343 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.286 |
CYP2c19-sub | 0.742 |
CYP2c9-inh | 0.267 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.577 |
CYP3a4-sub | 0.898 |
CL | 2.297 |
T12 | 0.562 |
hERG | 0.006 |
Ames | 0.004 |
ROA | 0.021 |
SkinSen | 0.43 |
Carcinogencity | 0.888 |
EI | 0.023 |
Respiratory | 0.948 |
NR-Aromatase | 0.971 |
Antiviral | Yes |
Prediction | 0.780953 |