Chemoinformaics analysis of Nonadecanoic acid Methyl Ester
Molecular Weight | 312.538 | nRot | 17 |
Heavy Atom Molecular Weight | 272.218 | nRig | 1 |
Exact Molecular Weight | 312.303 | nRing | 0 |
Solubility: LogS | -6.965 | nHRing | 0 |
Solubility: LogP | 8.462 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 61.6757 |
nHD | 0 | BPOL | 42.7323 |
QED | 0.218 |
Synth | 1.757 |
Natural Product Likeliness | 0.219 |
NR-PPAR-gamma | 0.123 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.91 |
MDCK | 0.0000126 |
BBB | 0.145 |
PPB | 0.972332 |
VDSS | 2.917 |
FU | 0.0135938 |
CYP1A2-inh | 0.233 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.337 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.952 |
CYP2d6-inh | 0.235 |
CYP2d6-sub | 0.046 |
CYP3a4-inh | 0.313 |
CYP3a4-sub | 0.045 |
CL | 4.701 |
T12 | 0.171 |
hERG | 0.331 |
Ames | 0.006 |
ROA | 0.02 |
SkinSen | 0.962 |
Carcinogencity | 0.046 |
EI | 0.958 |
Respiratory | 0.899 |
NR-Aromatase | 0.046 |
Antiviral | No |
Prediction | 0.564918 |