Chemoinformaics analysis of BETA-PELTATIN
Molecular Weight | 414.41 | nRot | 4 |
Heavy Atom Molecular Weight | 392.234 | nRig | 26 |
Exact Molecular Weight | 414.131 | nRing | 5 |
Solubility: LogS | -4.319 | nHRing | 2 |
Solubility: LogP | 2.665 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 57.8254 |
nHD | 1 | BPOL | 33.3546 |
QED | 0.764 |
Synth | 3.784 |
Natural Product Likeliness | 1.711 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.232 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.76 |
MDCK | 0.0000224 |
BBB | 0.016 |
PPB | 0.970905 |
VDSS | 0.948 |
FU | 0.0387967 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.978 |
CYP2c19-inh | 0.624 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.405 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.239 |
CYP2d6-sub | 0.752 |
CYP3a4-inh | 0.906 |
CYP3a4-sub | 0.918 |
CL | 14.22 |
T12 | 0.216 |
hERG | 0.04 |
Ames | 0.041 |
ROA | 0.186 |
SkinSen | 0.25 |
Carcinogencity | 0.218 |
EI | 0.151 |
Respiratory | 0.53 |
NR-Aromatase | 0.455 |
Antiviral | Yes |
Prediction | 0.870594 |