Chemoinformaics analysis of Anguivioside A
Molecular Weight | 885.054 | nRot | 7 |
Heavy Atom Molecular Weight | 812.478 | nRig | 48 |
Exact Molecular Weight | 884.477 | nRing | 9 |
Solubility: LogS | -2.941 | nHRing | 5 |
Solubility: LogP | 1.568 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 134 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 45 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 136.793 |
nHD | 9 | BPOL | 86.1189 |
QED | 0.158 |
Synth | 6.81 |
Natural Product Likeliness | 2.337 |
NR-PPAR-gamma | 0.035 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.014 |
Pgp-sub | 0.035 |
HIA | 0.963 |
CACO-2 | -5.793 |
MDCK | 0.000196249 |
BBB | 0.041 |
PPB | 0.825141 |
VDSS | 0.115 |
FU | 0.0859097 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.178 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.399 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.04 |
CL | 0.487 |
T12 | 0.035 |
hERG | 0.016 |
Ames | 0.095 |
ROA | 0.962 |
SkinSen | 0.001 |
Carcinogencity | 0.075 |
EI | 0.001 |
Respiratory | 0.184 |
NR-Aromatase | 0.512 |
Antiviral | Yes |
Prediction | 0.852533 |