Chemoinformaics analysis of Caeruline
Molecular Weight | 1209.34 | nRot | 15 |
Heavy Atom Molecular Weight | 1116.6 | nRig | 54 |
Exact Molecular Weight | 1208.58 | nRing | 10 |
Solubility: LogS | -1.115 | nHRing | 5 |
Solubility: LogP | -1.096 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 176 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 0 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 92 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 57 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 27 | No. of Arom Bond | 0 |
nHA | 27 | APOL | 178.189 |
nHD | 16 | BPOL | 110.523 |
QED | 0.042 |
Synth | 7.354 |
Natural Product Likeliness | 2.281 |
NR-PPAR-gamma | 0.637 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.455 |
Pgp-sub | 0.166 |
HIA | 1 |
CACO-2 | -6.44 |
MDCK | 0.000838152 |
BBB | 0.169 |
PPB | 0.363605 |
VDSS | -0.379 |
FU | 0.24038 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.003 |
CL | 0.087 |
T12 | 0.029 |
hERG | 0.002 |
Ames | 0.049 |
ROA | 0.937 |
SkinSen | 0 |
Carcinogencity | 0.026 |
EI | 0.001 |
Respiratory | 0.001 |
NR-Aromatase | 0.874 |
Antiviral | Yes |
Prediction | 0.836236 |