Chemoinformaics analysis of ISOBUTYRALDEHYDE
Molecular Weight | 72.107 | nRot | 1 |
Heavy Atom Molecular Weight | 64.043 | nRig | 1 |
Exact Molecular Weight | 72.0575 | nRing | 0 |
Solubility: LogS | 0.092 | nHRing | 0 |
Solubility: LogP | 0.726 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 12.8163 |
nHD | 0 | BPOL | 8.89366 |
QED | 0.419 |
Synth | 2.414 |
Natural Product Likeliness | 1 |
NR-PPAR-gamma | 0.053 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.24 |
MDCK | 0.0000323 |
BBB | 0.981 |
PPB | 0.457489 |
VDSS | 1.72 |
FU | 0.713953 |
CYP1A2-inh | 0.218 |
CYP1A2-sub | 0.269 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.826 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.518 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.464 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.268 |
CL | 9.429 |
T12 | 0.795 |
hERG | 0.038 |
Ames | 0.161 |
ROA | 0.026 |
SkinSen | 0.949 |
Carcinogencity | 0.022 |
EI | 0.996 |
Respiratory | 0.409 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.953861 |