Chemoinformaics analysis of Anogeissusins A
Molecular Weight | 2123.51 | nRot | 3 |
Heavy Atom Molecular Weight | 2061.01 | nRig | 135 |
Exact Molecular Weight | 2122.2 | nRing | 23 |
Solubility: LogS | -3.207 | nHRing | 11 |
Solubility: LogP | 3.356 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 12 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 215 | No. of Aliphatic Hetero Cycles | 11 |
No. of Heavy Atom | 153 | No. of Aromatic Carbocycles | 12 |
nHetero | 56 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 12 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 97 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 72 |
No. of Oxygen atom | 56 | No. of Arom Bond | 72 |
nHA | 56 | APOL | 248.243 |
nHD | 35 | BPOL | 89.9748 |
QED | 0.063 |
Synth | 9.109 |
Natural Product Likeliness | 0.705 |
NR-PPAR-gamma | 0 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -8.204 |
MDCK | 0.000000285 |
BBB | 0 |
PPB | 1.11452 |
VDSS | -0.688 |
FU | 17.1007 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.004 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.01 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 6.526 |
T12 | 0.683 |
hERG | 0 |
Ames | 0.014 |
ROA | 0 |
SkinSen | 0.973 |
Carcinogencity | 0 |
EI | 0.968 |
Respiratory | 0 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.720481 |