Chemoinformaics analysis of Citronellyl butyrate
Molecular Weight | 226.36 | nRot | 8 |
Heavy Atom Molecular Weight | 200.152 | nRig | 0 |
Exact Molecular Weight | 226.193 | nRing | 0 |
Solubility: LogS | -6.374 | nHRing | 0 |
Solubility: LogP | 6.795 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 42.3206 |
nHD | 0 | BPOL | 28.6874 |
QED | 0.359 |
Synth | 1.866 |
Natural Product Likeliness | 0.169 |
NR-PPAR-gamma | 0.246 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.725 |
MDCK | 0.0000204 |
BBB | 0.031 |
PPB | 0.973012 |
VDSS | 1.299 |
FU | 0.0171558 |
CYP1A2-inh | 0.299 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.369 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.157 |
CYP2c9-sub | 0.788 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.027 |
CYP3a4-inh | 0.173 |
CYP3a4-sub | 0.038 |
CL | 6.812 |
T12 | 0.19 |
hERG | 0.33 |
Ames | 0.008 |
ROA | 0.028 |
SkinSen | 0.952 |
Carcinogencity | 0.049 |
EI | 0.924 |
Respiratory | 0.41 |
NR-Aromatase | 0.4 |
Antiviral | Yes |
Prediction | 0.792683 |