Chemoinformaics analysis of 1-METHOXY-3-METHYLBUTANE
Molecular Weight | 102.177 | nRot | 3 |
Heavy Atom Molecular Weight | 88.065 | nRig | 8 |
Exact Molecular Weight | 102.104 | nRing | 0 |
Solubility: LogS | -2.412 | nHRing | 0 |
Solubility: LogP | 2.287 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 20.1571 |
nHD | 0 | BPOL | 15.7809 |
QED | 0.526 |
Synth | 4.138 |
Natural Product Likeliness | 3.567 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.082 |
HIA | 0.008 |
CACO-2 | -4.386 |
MDCK | 0.0000214 |
BBB | 0.965 |
PPB | 0.624218 |
VDSS | 1.279 |
FU | 0.347266 |
CYP1A2-inh | 0.13 |
CYP1A2-sub | 0.273 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.823 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.729 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.313 |
CL | 12.527 |
T12 | 0.186 |
hERG | 0.01 |
Ames | 0.009 |
ROA | 0.12 |
SkinSen | 0.068 |
Carcinogencity | 0.044 |
EI | 0.563 |
Respiratory | 0.808 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.956165 |