Chemoinformaics analysis of Dorspoinsettifolin
Molecular Weight | 336.387 | nRot | 2 |
Heavy Atom Molecular Weight | 316.227 | nRig | 23 |
Exact Molecular Weight | 336.136 | nRing | 4 |
Solubility: LogS | -5.2 | nHRing | 2 |
Solubility: LogP | 4.881 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 51.6139 |
nHD | 0 | BPOL | 26.1401 |
QED | 0.805 |
Synth | 3.105 |
Natural Product Likeliness | 1.956 |
NR-PPAR-gamma | 0.924 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.617 |
MDCK | 0.000014 |
BBB | 0.084 |
PPB | 0.991925 |
VDSS | 0.543 |
FU | 0.0124884 |
CYP1A2-inh | 0.795 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.961 |
CYP2c19-sub | 0.633 |
CYP2c9-inh | 0.947 |
CYP2c9-sub | 0.926 |
CYP2d6-inh | 0.928 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.905 |
CYP3a4-sub | 0.512 |
CL | 4.252 |
T12 | 0.074 |
hERG | 0.678 |
Ames | 0.48 |
ROA | 0.742 |
SkinSen | 0.187 |
Carcinogencity | 0.899 |
EI | 0.048 |
Respiratory | 0.918 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.813763 |