Chemoinformaics analysis of IMBRICATIN
Molecular Weight | 270.284 | nRot | 1 |
Heavy Atom Molecular Weight | 256.172 | nRig | 19 |
Exact Molecular Weight | 270.089 | nRing | 4 |
Solubility: LogS | -4.211 | nHRing | 1 |
Solubility: LogP | 3.049 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 39.2631 |
nHD | 2 | BPOL | 17.5169 |
QED | 0.836 |
Synth | 2.847 |
Natural Product Likeliness | 1.782 |
NR-PPAR-gamma | 0.469 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.026 |
HIA | 0.007 |
CACO-2 | -4.962 |
MDCK | 0.0000134 |
BBB | 0.138 |
PPB | 0.954859 |
VDSS | 0.952 |
FU | 0.0351831 |
CYP1A2-inh | 0.925 |
CYP1A2-sub | 0.843 |
CYP2c19-inh | 0.208 |
CYP2c19-sub | 0.122 |
CYP2c9-inh | 0.126 |
CYP2c9-sub | 0.861 |
CYP2d6-inh | 0.447 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.382 |
CYP3a4-sub | 0.185 |
CL | 10.827 |
T12 | 0.596 |
hERG | 0.134 |
Ames | 0.723 |
ROA | 0.441 |
SkinSen | 0.666 |
Carcinogencity | 0.302 |
EI | 0.671 |
Respiratory | 0.828 |
NR-Aromatase | 0.8 |
Antiviral | Yes |
Prediction | 0.81516 |