Chemoinformaics analysis of ANNONIN-I
Molecular Weight | 622.928 | nRot | 25 |
Heavy Atom Molecular Weight | 556.4 | nRig | 15 |
Exact Molecular Weight | 622.481 | nRing | 3 |
Solubility: LogS | -4.638 | nHRing | 3 |
Solubility: LogP | 8.43 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 111.412 |
nHD | 3 | BPOL | 72.2877 |
QED | 0.081 |
Synth | 4.682 |
Natural Product Likeliness | 1.103 |
NR-PPAR-gamma | 0.945 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.046 |
HIA | 0.061 |
CACO-2 | -5.229 |
MDCK | 0.0000133 |
BBB | 0.007 |
PPB | 0.961541 |
VDSS | 1.191 |
FU | 0.0216521 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.375 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.952 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.339 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.022 |
CL | 7.726 |
T12 | 0.043 |
hERG | 0.03 |
Ames | 0.066 |
ROA | 0.242 |
SkinSen | 0.968 |
Carcinogencity | 0.019 |
EI | 0.009 |
Respiratory | 0.443 |
NR-Aromatase | 0.891 |
Antiviral | No |
Prediction | 0.700518 |