Chemoinformaics analysis of Jusmicranthin ethyl ether
Molecular Weight | 392.363 | nRot | 3 |
Heavy Atom Molecular Weight | 376.235 | nRig | 30 |
Exact Molecular Weight | 392.09 | nRing | 6 |
Solubility: LogS | -5.864 | nHRing | 3 |
Solubility: LogP | 4.163 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 53.0227 |
nHD | 0 | BPOL | 27.3353 |
QED | 0.62 |
Synth | 3.355 |
Natural Product Likeliness | 1.029 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.725 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.824 |
MDCK | 0.0000653 |
BBB | 0.039 |
PPB | 0.970611 |
VDSS | 0.568 |
FU | 0.00841325 |
CYP1A2-inh | 0.909 |
CYP1A2-sub | 0.169 |
CYP2c19-inh | 0.967 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.882 |
CYP2c9-sub | 0.916 |
CYP2d6-inh | 0.904 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.837 |
CYP3a4-sub | 0.097 |
CL | 11.309 |
T12 | 0.101 |
hERG | 0.026 |
Ames | 0.827 |
ROA | 0.011 |
SkinSen | 0.485 |
Carcinogencity | 0.969 |
EI | 0.112 |
Respiratory | 0.422 |
NR-Aromatase | 0.353 |
Antiviral | Yes |
Prediction | 0.741198 |