Chemoinformaics analysis of Anguivioside XV
Molecular Weight | 1047.19 | nRot | 16 |
Heavy Atom Molecular Weight | 964.539 | nRig | 46 |
Exact Molecular Weight | 1046.53 | nRing | 8 |
Solubility: LogS | -1.064 | nHRing | 4 |
Solubility: LogP | -0.475 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 155 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 51 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 157.491 |
nHD | 12 | BPOL | 97.887 |
QED | 0.075 |
Synth | 6.717 |
Natural Product Likeliness | 1.844 |
NR-PPAR-gamma | 0.491 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.978 |
Pgp-sub | 0.116 |
HIA | 0.998 |
CACO-2 | -6.033 |
MDCK | 0.000442551 |
BBB | 0.091 |
PPB | 0.612448 |
VDSS | -0.137 |
FU | 0.114225 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.045 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.006 |
CL | 0.652 |
T12 | 0.045 |
hERG | 0.005 |
Ames | 0.073 |
ROA | 0.997 |
SkinSen | 0 |
Carcinogencity | 0.035 |
EI | 0.001 |
Respiratory | 0.005 |
NR-Aromatase | 0.809 |
Antiviral | Yes |
Prediction | 0.842785 |