Chemoinformaics analysis of 25-O-acetylcimigenol xyloside
Molecular Weight | 662.861 | nRot | 4 |
Heavy Atom Molecular Weight | 604.397 | nRig | 37 |
Exact Molecular Weight | 662.403 | nRing | 8 |
Solubility: LogS | -3.872 | nHRing | 3 |
Solubility: LogP | 4.65 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 105 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 108.484 |
nHD | 4 | BPOL | 67.734 |
QED | 0.26 |
Synth | 7.386 |
Natural Product Likeliness | 3.198 |
NR-PPAR-gamma | 0.925 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.945 |
Pgp-sub | 0.095 |
HIA | 0.008 |
CACO-2 | -5.365 |
MDCK | 0.0000236 |
BBB | 0.005 |
PPB | 0.863095 |
VDSS | 0.787 |
FU | 0.0840837 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.639 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.617 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.009 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.158 |
CYP3a4-inh | 0.332 |
CYP3a4-sub | 0.21 |
CL | 1.342 |
T12 | 0.539 |
hERG | 0.837 |
Ames | 0.017 |
ROA | 0.659 |
SkinSen | 0.57 |
Carcinogencity | 0.015 |
EI | 0.013 |
Respiratory | 0.982 |
NR-Aromatase | 0.828 |
Antiviral | Yes |
Prediction | 0.871834 |