Chemoinformaics analysis of Methyl geranate
Molecular Weight | 182.263 | nRot | 4 |
Heavy Atom Molecular Weight | 164.119 | nRig | 7 |
Exact Molecular Weight | 182.131 | nRing | 0 |
Solubility: LogS | -3.111 | nHRing | 0 |
Solubility: LogP | 2.801 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | 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 | 18 | 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 | 31.9763 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.603 |
Synth | 1.582 |
Natural Product Likeliness | 0.119 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.385 |
MDCK | 0.0000193 |
BBB | 0.907 |
PPB | 0.844491 |
VDSS | 2.026 |
FU | 0.112223 |
CYP1A2-inh | 0.958 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.396 |
CYP2c19-sub | 0.798 |
CYP2c9-inh | 0.193 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.469 |
CL | 10.81 |
T12 | 0.554 |
hERG | 0.08 |
Ames | 0.174 |
ROA | 0.04 |
SkinSen | 0.899 |
Carcinogencity | 0.646 |
EI | 0.994 |
Respiratory | 0.181 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.827516 |