Chemoinformaics analysis of Cassiamin B
Molecular Weight | 538.464 | nRot | 1 |
Heavy Atom Molecular Weight | 520.32 | nRig | 37 |
Exact Molecular Weight | 538.09 | nRing | 6 |
Solubility: LogS | -4.951 | nHRing | 0 |
Solubility: LogP | 5.997 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 4 |
nHetero | 10 | 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 | 10 | No. of Arom Bond | 24 |
nHA | 10 | APOL | 70.1223 |
nHD | 6 | BPOL | 21.5297 |
QED | 0.105 |
Synth | 3.836 |
Natural Product Likeliness | 1.258 |
NR-PPAR-gamma | 0.853 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.861 |
CACO-2 | -6.474 |
MDCK | 0.00000389 |
BBB | 0 |
PPB | 0.89931 |
VDSS | 0.58 |
FU | 0.184123 |
CYP1A2-inh | 0.889 |
CYP1A2-sub | 0.064 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.553 |
CYP2c9-sub | 0.118 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.01 |
CL | 7.248 |
T12 | 0.595 |
hERG | 0.004 |
Ames | 0.172 |
ROA | 0.008 |
SkinSen | 0.952 |
Carcinogencity | 0.085 |
EI | 0.931 |
Respiratory | 0.018 |
NR-Aromatase | 0.845 |
Antiviral | Yes |
Prediction | 0.73212 |