Chemoinformaics analysis of Cassiamin A
Molecular Weight | 522.465 | nRot | 1 |
Heavy Atom Molecular Weight | 504.321 | nRig | 37 |
Exact Molecular Weight | 522.095 | nRing | 6 |
Solubility: LogS | -4.777 | nHRing | 0 |
Solubility: LogP | 6.257 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 4 |
nHetero | 9 | 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 | 9 | No. of Arom Bond | 24 |
nHA | 9 | APOL | 69.3203 |
nHD | 5 | BPOL | 21.5297 |
QED | 0.117 |
Synth | 3.725 |
Natural Product Likeliness | 1.242 |
NR-PPAR-gamma | 0.903 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.918 |
CACO-2 | -6.391 |
MDCK | 0.00000428 |
BBB | 0 |
PPB | 0.921174 |
VDSS | 0.49 |
FU | 0.169331 |
CYP1A2-inh | 0.881 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.567 |
CYP2c9-sub | 0.121 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.015 |
CL | 5.991 |
T12 | 0.305 |
hERG | 0.002 |
Ames | 0.324 |
ROA | 0.019 |
SkinSen | 0.951 |
Carcinogencity | 0.67 |
EI | 0.931 |
Respiratory | 0.02 |
NR-Aromatase | 0.853 |
Antiviral | Yes |
Prediction | 0.719465 |