Chemoinformaics analysis of Methyl nonanoate
Molecular Weight | 172.268 | nRot | 7 |
Heavy Atom Molecular Weight | 152.108 | nRig | 3 |
Exact Molecular Weight | 172.146 | nRing | 0 |
Solubility: LogS | -3.763 | nHRing | 0 |
Solubility: LogP | 3.772 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 31.6399 |
nHD | 0 | BPOL | 22.6681 |
QED | 0.494 |
Synth | 3.419 |
Natural Product Likeliness | 2.192 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.654 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.449 |
MDCK | 0.0000253 |
BBB | 0.372 |
PPB | 0.878553 |
VDSS | 1.688 |
FU | 0.130169 |
CYP1A2-inh | 0.287 |
CYP1A2-sub | 0.175 |
CYP2c19-inh | 0.326 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.271 |
CYP2d6-inh | 0.099 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.571 |
CYP3a4-sub | 0.332 |
CL | 11.019 |
T12 | 0.556 |
hERG | 0.022 |
Ames | 0.004 |
ROA | 0.02 |
SkinSen | 0.909 |
Carcinogencity | 0.198 |
EI | 0.821 |
Respiratory | 0.168 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.921474 |