Chemoinformaics analysis of Mollugogenol D
Molecular Weight | 504.796 | nRot | 3 |
Heavy Atom Molecular Weight | 448.348 | nRig | 25 |
Exact Molecular Weight | 504.418 | nRing | 5 |
Solubility: LogS | -4.846 | nHRing | 0 |
Solubility: LogP | 4.921 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 93.9884 |
nHD | 3 | BPOL | 57.9156 |
QED | 0.419 |
Synth | 5.112 |
Natural Product Likeliness | 2.606 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.869 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.141 |
MDCK | 0.0000385 |
BBB | 0.206 |
PPB | 0.922386 |
VDSS | 0.989 |
FU | 0.0307904 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.413 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.155 |
CYP2c9-sub | 0.207 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.551 |
CYP3a4-inh | 0.408 |
CYP3a4-sub | 0.255 |
CL | 4.834 |
T12 | 0.132 |
hERG | 0.042 |
Ames | 0.007 |
ROA | 0.307 |
SkinSen | 0.209 |
Carcinogencity | 0.006 |
EI | 0.026 |
Respiratory | 0.954 |
NR-Aromatase | 0.148 |
Antiviral | No |
Prediction | 0.639967 |