Chemoinformaics analysis of CASSIAMIN-C
Molecular Weight | 506.466 | nRot | 1 |
Heavy Atom Molecular Weight | 488.322 | nRig | 37 |
Exact Molecular Weight | 506.1 | nRing | 6 |
Solubility: LogS | -4.614 | nHRing | 0 |
Solubility: LogP | 6.538 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 8 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 68.5183 |
nHD | 4 | BPOL | 21.5297 |
QED | 0.136 |
Synth | 3.622 |
Natural Product Likeliness | 1.149 |
NR-PPAR-gamma | 0.93 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.937 |
CACO-2 | -6.294 |
MDCK | 0.00000478 |
BBB | 0 |
PPB | 0.936921 |
VDSS | 0.375 |
FU | 0.160652 |
CYP1A2-inh | 0.868 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.568 |
CYP2c9-sub | 0.126 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.023 |
CL | 4.792 |
T12 | 0.102 |
hERG | 0.002 |
Ames | 0.558 |
ROA | 0.039 |
SkinSen | 0.95 |
Carcinogencity | 0.923 |
EI | 0.928 |
Respiratory | 0.024 |
NR-Aromatase | 0.847 |
Antiviral | Yes |
Prediction | 0.727789 |