Chemoinformaics analysis of Fragransin B2
Molecular Weight | 404.459 | nRot | 6 |
Heavy Atom Molecular Weight | 376.235 | nRig | 17 |
Exact Molecular Weight | 404.184 | nRing | 3 |
Solubility: LogS | -5.166 | nHRing | 1 |
Solubility: LogP | 3.001 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | 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 | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 61.0242 |
nHD | 2 | BPOL | 36.7698 |
QED | 0.745 |
Synth | 3.49 |
Natural Product Likeliness | 0.864 |
NR-PPAR-gamma | 0.928 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.876 |
Pgp-sub | 0.025 |
HIA | 0.011 |
CACO-2 | -4.733 |
MDCK | 0.0000206 |
BBB | 0.008 |
PPB | 0.897447 |
VDSS | 0.694 |
FU | 0.0844474 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.148 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.564 |
CYP2c9-sub | 0.819 |
CYP2d6-inh | 0.053 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.553 |
CYP3a4-sub | 0.858 |
CL | 9.188 |
T12 | 0.552 |
hERG | 0.026 |
Ames | 0.057 |
ROA | 0.297 |
SkinSen | 0.796 |
Carcinogencity | 0.032 |
EI | 0.178 |
Respiratory | 0.539 |
NR-Aromatase | 0.816 |
Antiviral | No |
Prediction | 0.531347 |