Chemoinformaics analysis of Citrusins
Molecular Weight | 546.569 | nRot | 2 |
Heavy Atom Molecular Weight | 512.297 | nRig | 33 |
Exact Molecular Weight | 546.21 | nRing | 6 |
Solubility: LogS | -4.149 | nHRing | 4 |
Solubility: LogP | 2.735 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 28 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 78.253 |
nHD | 1 | BPOL | 47.129 |
QED | 0.318 |
Synth | 5.917 |
Natural Product Likeliness | 2.683 |
NR-PPAR-gamma | 0.778 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.157 |
Pgp-sub | 0.027 |
HIA | 0.456 |
CACO-2 | -5.372 |
MDCK | 0.000029 |
BBB | 0.91 |
PPB | 0.772274 |
VDSS | 0.431 |
FU | 0.305903 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.245 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.328 |
CL | 12.343 |
T12 | 0.251 |
hERG | 0 |
Ames | 0.151 |
ROA | 0.921 |
SkinSen | 0.029 |
Carcinogencity | 0.212 |
EI | 0.26 |
Respiratory | 0.919 |
NR-Aromatase | 0.59 |
Antiviral | Yes |
Prediction | 0.831463 |