Chemoinformaics analysis of NORISOBOLDINE
Molecular Weight | 313.353 | nRot | 2 |
Heavy Atom Molecular Weight | 294.201 | nRig | 20 |
Exact Molecular Weight | 313.131 | nRing | 4 |
Solubility: LogS | -1.82 | nHRing | 1 |
Solubility: LogP | 1.922 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 47.0371 |
nHD | 3 | BPOL | 23.1029 |
QED | 0.795 |
Synth | 3.184 |
Natural Product Likeliness | 1.939 |
NR-PPAR-gamma | 0.653 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.33 |
HIA | 0.02 |
CACO-2 | -5.161 |
MDCK | 0.00000682 |
BBB | 0.203 |
PPB | 0.865391 |
VDSS | 1.713 |
FU | 0.15401 |
CYP1A2-inh | 0.451 |
CYP1A2-sub | 0.913 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.549 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.504 |
CYP2d6-inh | 0.259 |
CYP2d6-sub | 0.907 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.777 |
CL | 6.132 |
T12 | 0.661 |
hERG | 0.547 |
Ames | 0.43 |
ROA | 0.403 |
SkinSen | 0.767 |
Carcinogencity | 0.031 |
EI | 0.009 |
Respiratory | 0.859 |
NR-Aromatase | 0.726 |
Antiviral | Yes |
Prediction | 0.802421 |