Chemoinformaics analysis of UMBELLIFEROSE
Molecular Weight | 504.438 | nRot | 8 |
Heavy Atom Molecular Weight | 472.182 | nRig | 17 |
Exact Molecular Weight | 504.169 | nRing | 3 |
Solubility: LogS | 0.411 | nHRing | 3 |
Solubility: LogP | -3.989 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 18 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 64.2294 |
nHD | 11 | BPOL | 40.7826 |
QED | 0.146 |
Synth | 4.977 |
Natural Product Likeliness | 1.806 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.911 |
HIA | 0.999 |
CACO-2 | -6.254 |
MDCK | 0.000741144 |
BBB | 0.367 |
PPB | 0.0897984 |
VDSS | 0.223 |
FU | 0.601087 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 1.038 |
T12 | 0.529 |
hERG | 0.068 |
Ames | 0.087 |
ROA | 0.034 |
SkinSen | 0.011 |
Carcinogencity | 0.008 |
EI | 0.005 |
Respiratory | 0.005 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.803482 |