Chemoinformaics analysis of CITRUSIN D
Molecular Weight | 342.344 | nRot | 6 |
Heavy Atom Molecular Weight | 320.168 | nRig | 13 |
Exact Molecular Weight | 342.131 | nRing | 2 |
Solubility: LogS | -0.972 | nHRing | 1 |
Solubility: LogP | -0.838 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 47.8054 |
nHD | 5 | BPOL | 27.2786 |
QED | 0.456 |
Synth | 3.655 |
Natural Product Likeliness | 1.947 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.136 |
HIA | 0.897 |
CACO-2 | -5.403 |
MDCK | 0.000283565 |
BBB | 0.715 |
PPB | 0.746939 |
VDSS | 0.59 |
FU | 0.338192 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.352 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.543 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.319 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.032 |
CL | 1.904 |
T12 | 0.727 |
hERG | 0.054 |
Ames | 0.327 |
ROA | 0.196 |
SkinSen | 0.303 |
Carcinogencity | 0.369 |
EI | 0.012 |
Respiratory | 0.149 |
NR-Aromatase | 0.098 |
Antiviral | Yes |
Prediction | 0.788623 |