Chemoinformaics analysis of Thionin
Molecular Weight | 263.753 | nRot | 0 |
Heavy Atom Molecular Weight | 253.673 | nRig | 17 |
Exact Molecular Weight | 263.028 | nRing | 3 |
Solubility: LogS | -3 | nHRing | 1 |
Solubility: LogP | 0.533 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 14 |
No. of Oxygen atom | 0 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 35.0879 |
nHD | 2 | BPOL | 12.4921 |
QED | 0.457 |
Synth | 2.595 |
Natural Product Likeliness | -1.208 |
NR-PPAR-gamma | 0.948 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.992 |
HIA | 0.007 |
CACO-2 | -4.859 |
MDCK | 0.0000136 |
BBB | 0.824 |
PPB | 0.687784 |
VDSS | 1.177 |
FU | 0.195438 |
CYP1A2-inh | 0.989 |
CYP1A2-sub | 0.67 |
CYP2c19-inh | 0.604 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.507 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.918 |
CYP2d6-sub | 0.873 |
CYP3a4-inh | 0.822 |
CYP3a4-sub | 0.141 |
CL | 2.398 |
T12 | 0.219 |
hERG | 0.109 |
Ames | 0.951 |
ROA | 0.771 |
SkinSen | 0.582 |
Carcinogencity | 0.855 |
EI | 0.901 |
Respiratory | 0.918 |
NR-Aromatase | 0.889 |
Antiviral | No |
Prediction | 0.594736 |