Chemoinformaics analysis of Densiflorine
Molecular Weight | 397.427 | nRot | 6 |
Heavy Atom Molecular Weight | 374.243 | nRig | 22 |
Exact Molecular Weight | 397.153 | nRing | 4 |
Solubility: LogS | -5.248 | nHRing | 1 |
Solubility: LogP | 2.76 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 57.9882 |
nHD | 0 | BPOL | 33.4638 |
QED | 0.694 |
Synth | 3.203 |
Natural Product Likeliness | 0.529 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.245 |
Pgp-sub | 0.007 |
HIA | 0.002 |
CACO-2 | -4.74 |
MDCK | 0.0000183 |
BBB | 0.79 |
PPB | 0.923202 |
VDSS | 2.209 |
FU | 0.0432371 |
CYP1A2-inh | 0.747 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.053 |
CYP2c19-sub | 0.953 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.8 |
CYP2d6-inh | 0.818 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.96 |
CYP3a4-sub | 0.903 |
CL | 5.724 |
T12 | 0.106 |
hERG | 0.435 |
Ames | 0.04 |
ROA | 0.662 |
SkinSen | 0.088 |
Carcinogencity | 0.186 |
EI | 0.006 |
Respiratory | 0.939 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.779782 |