Chemoinformaics analysis of 3-METHYL-2-BUTENAL
Molecular Weight | 84.118 | nRot | 1 |
Heavy Atom Molecular Weight | 76.054 | nRig | 2 |
Exact Molecular Weight | 84.0575 | nRing | 0 |
Solubility: LogS | -0.736 | nHRing | 0 |
Solubility: LogP | 0.98 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | 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 | 5 | 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 | 14.4863 |
nHD | 0 | BPOL | 8.89366 |
QED | 0.344 |
Synth | 3.131 |
Natural Product Likeliness | 1.988 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.009 |
CACO-2 | -4.149 |
MDCK | 0.0000294 |
BBB | 0.998 |
PPB | 0.283268 |
VDSS | 1.455 |
FU | 0.785979 |
CYP1A2-inh | 0.547 |
CYP1A2-sub | 0.775 |
CYP2c19-inh | 0.111 |
CYP2c19-sub | 0.884 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.763 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.807 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.26 |
CL | 5.93 |
T12 | 0.829 |
hERG | 0.008 |
Ames | 0.56 |
ROA | 0.8 |
SkinSen | 0.936 |
Carcinogencity | 0.821 |
EI | 0.992 |
Respiratory | 0.958 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.955861 |