Chemoinformaics analysis of Isobutrin
Molecular Weight | 596.538 | nRot | 9 |
Heavy Atom Molecular Weight | 564.282 | nRig | 26 |
Exact Molecular Weight | 596.174 | nRing | 4 |
Solubility: LogS | -2.123 | nHRing | 2 |
Solubility: LogP | -1.041 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 78.4574 |
nHD | 10 | BPOL | 39.9146 |
QED | 0.105 |
Synth | 4.583 |
Natural Product Likeliness | 1.226 |
NR-PPAR-gamma | 0.328 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.969 |
HIA | 0.967 |
CACO-2 | -6.449 |
MDCK | 0.0000868 |
BBB | 0.567 |
PPB | 0.830468 |
VDSS | 0.463 |
FU | 0.0945722 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.184 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.197 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.005 |
CL | 1.515 |
T12 | 0.407 |
hERG | 0.031 |
Ames | 0.672 |
ROA | 0.067 |
SkinSen | 0.031 |
Carcinogencity | 0.773 |
EI | 0.008 |
Respiratory | 0.031 |
NR-Aromatase | 0.838 |
Antiviral | Yes |
Prediction | 0.787123 |