Chemoinformaics analysis of CITRONELLYL-ACETATE
Molecular Weight | 198.306 | nRot | 6 |
Heavy Atom Molecular Weight | 176.13 | nRig | 2 |
Exact Molecular Weight | 198.162 | nRing | 0 |
Solubility: LogS | -3.825 | nHRing | 0 |
Solubility: LogP | 4.192 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | 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 | 12 | 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 | 36.3134 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.483 |
Synth | 2.838 |
Natural Product Likeliness | 1.886 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.311 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.37 |
MDCK | 0.0000251 |
BBB | 0.842 |
PPB | 0.927432 |
VDSS | 1.625 |
FU | 0.0844947 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.151 |
CYP2c19-inh | 0.449 |
CYP2c19-sub | 0.531 |
CYP2c9-inh | 0.282 |
CYP2c9-sub | 0.541 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.221 |
CL | 8.722 |
T12 | 0.372 |
hERG | 0.014 |
Ames | 0.006 |
ROA | 0.008 |
SkinSen | 0.931 |
Carcinogencity | 0.22 |
EI | 0.983 |
Respiratory | 0.067 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.523082 |