Chemoinformaics analysis of AESCULITANNIN-C
Molecular Weight | 862.749 | nRot | 3 |
Heavy Atom Molecular Weight | 828.477 | nRig | 57 |
Exact Molecular Weight | 862.174 | nRing | 11 |
Solubility: LogS | -2.545 | nHRing | 5 |
Solubility: LogP | 3.36 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 6 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 45 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 18 | No. of Arom Bond | 36 |
nHA | 18 | APOL | 112.257 |
nHD | 13 | BPOL | 42.789 |
QED | 0.112 |
Synth | 6.705 |
Natural Product Likeliness | 1.484 |
NR-PPAR-gamma | 0.866 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.101 |
Pgp-sub | 0 |
HIA | 0.994 |
CACO-2 | -6.861 |
MDCK | 0.00000399 |
BBB | 0 |
PPB | 0.863387 |
VDSS | 0.153 |
FU | 0.102008 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.078 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.752 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.917 |
CL | 7.567 |
T12 | 0.083 |
hERG | 0.006 |
Ames | 0.233 |
ROA | 0.887 |
SkinSen | 0.952 |
Carcinogencity | 0.491 |
EI | 0.926 |
Respiratory | 0.014 |
NR-Aromatase | 0.391 |
Antiviral | Yes |
Prediction | 0.782156 |