Chemoinformaics analysis of Dymacrin-A
Molecular Weight | 470.694 | nRot | 5 |
Heavy Atom Molecular Weight | 424.326 | nRig | 23 |
Exact Molecular Weight | 470.34 | nRing | 4 |
Solubility: LogS | -5.342 | nHRing | 0 |
Solubility: LogP | 4.799 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 83.9805 |
nHD | 2 | BPOL | 47.8835 |
QED | 0.384 |
Synth | 4.956 |
Natural Product Likeliness | 2.725 |
NR-PPAR-gamma | 0.248 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.941 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.954 |
MDCK | 0.0000154 |
BBB | 0.675 |
PPB | 0.970898 |
VDSS | 0.791 |
FU | 0.0298942 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.461 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.188 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.664 |
CYP3a4-sub | 0.82 |
CL | 16.18 |
T12 | 0.093 |
hERG | 0.002 |
Ames | 0.034 |
ROA | 0.298 |
SkinSen | 0.018 |
Carcinogencity | 0.37 |
EI | 0.025 |
Respiratory | 0.955 |
NR-Aromatase | 0.7 |
Antiviral | No |
Prediction | 0.621705 |