Chemoinformaics analysis of CITRONELLYL VALERATE
Molecular Weight | 240.387 | nRot | 9 |
Heavy Atom Molecular Weight | 212.163 | nRig | 2 |
Exact Molecular Weight | 240.209 | nRing | 0 |
Solubility: LogS | -5.378 | nHRing | 0 |
Solubility: LogP | 5.395 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 45.3242 |
nHD | 0 | BPOL | 30.6938 |
QED | 0.438 |
Synth | 2.755 |
Natural Product Likeliness | 1.363 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.702 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.444 |
MDCK | 0.0000224 |
BBB | 0.345 |
PPB | 0.976067 |
VDSS | 1.973 |
FU | 0.026565 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.214 |
CYP2c19-inh | 0.683 |
CYP2c19-sub | 0.438 |
CYP2c9-inh | 0.789 |
CYP2c9-sub | 0.867 |
CYP2d6-inh | 0.048 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.299 |
CYP3a4-sub | 0.167 |
CL | 14.289 |
T12 | 0.318 |
hERG | 0.022 |
Ames | 0.003 |
ROA | 0.017 |
SkinSen | 0.945 |
Carcinogencity | 0.176 |
EI | 0.953 |
Respiratory | 0.325 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.798887 |