Chemoinformaics analysis of CITRUSIN-F
Molecular Weight | 520.484 | nRot | 9 |
Heavy Atom Molecular Weight | 488.228 | nRig | 19 |
Exact Molecular Weight | 520.179 | nRing | 3 |
Solubility: LogS | -1.063 | nHRing | 2 |
Solubility: LogP | -2.208 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 69.3054 |
nHD | 8 | BPOL | 41.6506 |
QED | 0.148 |
Synth | 4.39 |
Natural Product Likeliness | 1.531 |
NR-PPAR-gamma | 0.014 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.967 |
HIA | 0.99 |
CACO-2 | -6.47 |
MDCK | 0.00024552 |
BBB | 0.533 |
PPB | 0.254991 |
VDSS | 0.382 |
FU | 0.492937 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.108 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.259 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.006 |
CL | 1.409 |
T12 | 0.582 |
hERG | 0.087 |
Ames | 0.15 |
ROA | 0.069 |
SkinSen | 0.009 |
Carcinogencity | 0.07 |
EI | 0.006 |
Respiratory | 0.006 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.673327 |