Chemoinformaics analysis of AESCIGENIN
Molecular Weight | 488.709 | nRot | 2 |
Heavy Atom Molecular Weight | 440.325 | nRig | 28 |
Exact Molecular Weight | 488.35 | nRing | 6 |
Solubility: LogS | -4.125 | nHRing | 1 |
Solubility: LogP | 3.813 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 86.1161 |
nHD | 4 | BPOL | 49.8899 |
QED | 0.44 |
Synth | 5.996 |
Natural Product Likeliness | 3.382 |
NR-PPAR-gamma | 0.837 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.565 |
Pgp-sub | 0.001 |
HIA | 0.06 |
CACO-2 | -4.947 |
MDCK | 0.0000229 |
BBB | 0.938 |
PPB | 0.918399 |
VDSS | 1.53 |
FU | 0.0784237 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.303 |
CYP3a4-inh | 0.186 |
CYP3a4-sub | 0.317 |
CL | 12.07 |
T12 | 0.03 |
hERG | 0.007 |
Ames | 0.041 |
ROA | 0.188 |
SkinSen | 0.016 |
Carcinogencity | 0.04 |
EI | 0.024 |
Respiratory | 0.97 |
NR-Aromatase | 0.874 |
Antiviral | Yes |
Prediction | 0.609802 |