Chemoinformaics analysis of ALKANNIN-BETA,BETA-DIMETHYLACRYLATE
Molecular Weight | 370.401 | nRot | 5 |
Heavy Atom Molecular Weight | 348.225 | nRig | 15 |
Exact Molecular Weight | 370.142 | nRing | 2 |
Solubility: LogS | -3.193 | nHRing | 0 |
Solubility: LogP | 5.423 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 54.5514 |
nHD | 2 | BPOL | 26.4106 |
QED | 0.208 |
Synth | 3.431 |
Natural Product Likeliness | 1.28 |
NR-PPAR-gamma | 0.878 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.989 |
HIA | 0.316 |
CACO-2 | -5.082 |
MDCK | 0.0000249 |
BBB | 0.004 |
PPB | 0.989395 |
VDSS | 0.377 |
FU | 0.0429723 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.755 |
CYP2c19-inh | 0.773 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.921 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.837 |
CYP2d6-sub | 0.704 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.156 |
CL | 2.651 |
T12 | 0.862 |
hERG | 0.002 |
Ames | 0.653 |
ROA | 0.749 |
SkinSen | 0.959 |
Carcinogencity | 0.161 |
EI | 0.945 |
Respiratory | 0.366 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.659817 |