Chemoinformaics analysis of Methyl decanoate
Molecular Weight | 186.295 | nRot | 8 |
Heavy Atom Molecular Weight | 164.119 | nRig | 36 |
Exact Molecular Weight | 186.162 | nRing | 0 |
Solubility: LogS | -3.464 | nHRing | 0 |
Solubility: LogP | 2.483 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 34.6434 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.145 |
Synth | 7.788 |
Natural Product Likeliness | 2.51 |
NR-PPAR-gamma | 0.109 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.995 |
HIA | 0.995 |
CACO-2 | -5.301 |
MDCK | 0.000272557 |
BBB | 0.065 |
PPB | 0.574909 |
VDSS | 0.567 |
FU | 0.268499 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.435 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.164 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.573 |
CL | 1.729 |
T12 | 0.004 |
hERG | 0.078 |
Ames | 0.023 |
ROA | 0.999 |
SkinSen | 0.009 |
Carcinogencity | 0.013 |
EI | 0.002 |
Respiratory | 0.544 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.669946 |