Chemoinformaics analysis of AVENIC-ACID-A
Molecular Weight | 188.223 | nRot | 8 |
Heavy Atom Molecular Weight | 172.095 | nRig | 2 |
Exact Molecular Weight | 188.105 | nRing | 0 |
Solubility: LogS | -1.49 | nHRing | 0 |
Solubility: LogP | 1.216 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9067 |
nHD | 2 | BPOL | 17.7873 |
QED | 0.57 |
Synth | 1.641 |
Natural Product Likeliness | 0.433 |
NR-PPAR-gamma | 0.924 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.068 |
CACO-2 | -5.745 |
MDCK | 0.0000872 |
BBB | 0.043 |
PPB | 0.838855 |
VDSS | 0.26 |
FU | 0.152036 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.972 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.006 |
CL | 1.727 |
T12 | 0.85 |
hERG | 0.005 |
Ames | 0.008 |
ROA | 0.008 |
SkinSen | 0.13 |
Carcinogencity | 0.137 |
EI | 0.983 |
Respiratory | 0.04 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.940689 |