Chemoinformaics analysis of Citral
Molecular Weight | 152.237 | nRot | 4 |
Heavy Atom Molecular Weight | 136.109 | nRig | 3 |
Exact Molecular Weight | 152.12 | nRing | 0 |
Solubility: LogS | -2.382 | nHRing | 0 |
Solubility: LogP | 2.792 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.344 |
Synth | 2.876 |
Natural Product Likeliness | 2.645 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.008 |
HIA | 0.012 |
CACO-2 | -4.311 |
MDCK | 0.0000275 |
BBB | 0.976 |
PPB | 0.859005 |
VDSS | 2.515 |
FU | 0.163979 |
CYP1A2-inh | 0.676 |
CYP1A2-sub | 0.668 |
CYP2c19-inh | 0.378 |
CYP2c19-sub | 0.886 |
CYP2c9-inh | 0.122 |
CYP2c9-sub | 0.895 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.684 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.246 |
CL | 3.461 |
T12 | 0.775 |
hERG | 0.016 |
Ames | 0.114 |
ROA | 0.034 |
SkinSen | 0.95 |
Carcinogencity | 0.76 |
EI | 0.978 |
Respiratory | 0.921 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.941989 |