Chemoinformaics analysis of 7-Deoxycastanospermine
Molecular Weight | 173.212 | nRot | 0 |
Heavy Atom Molecular Weight | 158.092 | nRig | 10 |
Exact Molecular Weight | 173.105 | nRing | 2 |
Solubility: LogS | -2.798 | nHRing | 2 |
Solubility: LogP | 2.591 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 8 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 26.8679 |
nHD | 3 | BPOL | 16.7581 |
QED | 0.516 |
Synth | 3.979 |
Natural Product Likeliness | 2.947 |
NR-PPAR-gamma | 0.06 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.546 |
MDCK | 0.0000242 |
BBB | 0.093 |
PPB | 0.870124 |
VDSS | 2.117 |
FU | 0.171549 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.265 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.215 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.918 |
CL | 8.712 |
T12 | 0.579 |
hERG | 0.028 |
Ames | 0.109 |
ROA | 0.131 |
SkinSen | 0.824 |
Carcinogencity | 0.941 |
EI | 0.974 |
Respiratory | 0.966 |
NR-Aromatase | 0.383 |
Antiviral | No |
Prediction | 0.926747 |