Chemoinformaics analysis of APHYLLIC-ACID
Molecular Weight | 266.385 | nRot | 2 |
Heavy Atom Molecular Weight | 240.177 | nRig | 18 |
Exact Molecular Weight | 266.199 | nRing | 3 |
Solubility: LogS | -1.538 | nHRing | 3 |
Solubility: LogP | -1.786 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 46.1906 |
nHD | 2 | BPOL | 29.2314 |
QED | 0.799 |
Synth | 3.667 |
Natural Product Likeliness | 0.92 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.249 |
Pgp-sub | 0.001 |
HIA | 0.664 |
CACO-2 | -5.449 |
MDCK | 0.00000194 |
BBB | 0.596 |
PPB | 0.148744 |
VDSS | 1.078 |
FU | 0.862538 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.705 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.766 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.112 |
CL | 10.07 |
T12 | 0.433 |
hERG | 0.03 |
Ames | 0.008 |
ROA | 0.859 |
SkinSen | 0.729 |
Carcinogencity | 0.294 |
EI | 0.027 |
Respiratory | 0.953 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.787202 |