Chemoinformaics analysis of Augustine
Molecular Weight | 301.342 | nRot | 1 |
Heavy Atom Molecular Weight | 282.19 | nRig | 25 |
Exact Molecular Weight | 301.131 | nRing | 6 |
Solubility: LogS | -3.588 | nHRing | 4 |
Solubility: LogP | 1.832 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 45.3671 |
nHD | 0 | BPOL | 27.7149 |
QED | 0.734 |
Synth | 5.122 |
Natural Product Likeliness | 2.517 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.992 |
HIA | 0.002 |
CACO-2 | -5.097 |
MDCK | 0.0000277 |
BBB | 0.994 |
PPB | 0.406063 |
VDSS | 2.446 |
FU | 0.400147 |
CYP1A2-inh | 0.179 |
CYP1A2-sub | 0.575 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.196 |
CYP2d6-inh | 0.957 |
CYP2d6-sub | 0.849 |
CYP3a4-inh | 0.794 |
CYP3a4-sub | 0.67 |
CL | 17.496 |
T12 | 0.456 |
hERG | 0.691 |
Ames | 0.1 |
ROA | 0.556 |
SkinSen | 0.139 |
Carcinogencity | 0.747 |
EI | 0.011 |
Respiratory | 0.94 |
NR-Aromatase | 0.088 |
Antiviral | Yes |
Prediction | 0.698889 |