Chemoinformaics analysis of Anguivine
Molecular Weight | 854.044 | nRot | 7 |
Heavy Atom Molecular Weight | 782.476 | nRig | 48 |
Exact Molecular Weight | 853.482 | nRing | 9 |
Solubility: LogS | -2.723 | nHRing | 5 |
Solubility: LogP | 1.687 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 131 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 71 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 44 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 133.952 |
nHD | 9 | BPOL | 83.9497 |
QED | 0.158 |
Synth | 6.726 |
Natural Product Likeliness | 2.566 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.988 |
CACO-2 | -5.789 |
MDCK | 0.000101909 |
BBB | 0.057 |
PPB | 0.664726 |
VDSS | 0.133 |
FU | 0.119245 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.378 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.052 |
CL | 0.525 |
T12 | 0.03 |
hERG | 0.483 |
Ames | 0.11 |
ROA | 0.549 |
SkinSen | 0.003 |
Carcinogencity | 0.061 |
EI | 0.001 |
Respiratory | 0.91 |
NR-Aromatase | 0.06 |
Antiviral | Yes |
Prediction | 0.852533 |