Chemoinformaics analysis of METHYL-BETA-HYDROXYHEXANOATE
Molecular Weight | 146.186 | nRot | 4 |
Heavy Atom Molecular Weight | 132.074 | nRig | 1 |
Exact Molecular Weight | 146.094 | nRing | 0 |
Solubility: LogS | -0.965 | nHRing | 0 |
Solubility: LogP | 0.853 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 23.4311 |
nHD | 1 | BPOL | 16.6489 |
QED | 0.594 |
Synth | 2.52 |
Natural Product Likeliness | 1.23 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.362 |
HIA | 0.013 |
CACO-2 | -4.32 |
MDCK | 0.000360831 |
BBB | 0.841 |
PPB | 0.09386 |
VDSS | 0.761 |
FU | 0.790689 |
CYP1A2-inh | 0.125 |
CYP1A2-sub | 0.513 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.861 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.363 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.215 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.3 |
CL | 10.217 |
T12 | 0.887 |
hERG | 0.01 |
Ames | 0.035 |
ROA | 0.015 |
SkinSen | 0.4 |
Carcinogencity | 0.121 |
EI | 0.97 |
Respiratory | 0.05 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.951256 |