Chemoinformaics analysis of Cas-Talagin
Molecular Weight | 934.633 | nRot | 0 |
Heavy Atom Molecular Weight | 908.425 | nRig | 59 |
Exact Molecular Weight | 934.071 | nRing | 10 |
Solubility: LogS | -4.103 | nHRing | 5 |
Solubility: LogP | 1.617 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 5 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 41 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 26 | No. of Arom Bond | 30 |
nHA | 26 | APOL | 106.659 |
nHD | 16 | BPOL | 39.1034 |
QED | 0.059 |
Synth | 7.068 |
Natural Product Likeliness | 0.993 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.297 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.207 |
MDCK | 0.00000317 |
BBB | 0 |
PPB | 0.870496 |
VDSS | 0.31 |
FU | 0.611474 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.003 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.019 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.052 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.002 |
CL | 6.305 |
T12 | 0.913 |
hERG | 0.01 |
Ames | 0.058 |
ROA | 0 |
SkinSen | 0.934 |
Carcinogencity | 0.002 |
EI | 0.917 |
Respiratory | 0 |
NR-Aromatase | 0.044 |
Antiviral | Yes |
Prediction | 0.661083 |