Chemoinformaics analysis of JUNIPEGENIN C
Molecular Weight | 374.345 | nRot | 5 |
Heavy Atom Molecular Weight | 356.201 | nRig | 18 |
Exact Molecular Weight | 374.1 | nRing | 3 |
Solubility: LogS | -3.777 | nHRing | 1 |
Solubility: LogP | 2.532 | No. of Aliphatic Rings | 0 |
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 | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 50.1483 |
nHD | 2 | BPOL | 27.6057 |
QED | 0.702 |
Synth | 2.526 |
Natural Product Likeliness | 1.179 |
NR-PPAR-gamma | 0.934 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.767 |
Pgp-sub | 0.018 |
HIA | 0.022 |
CACO-2 | -4.873 |
MDCK | 0.0000227 |
BBB | 0.006 |
PPB | 0.836287 |
VDSS | 0.711 |
FU | 0.236813 |
CYP1A2-inh | 0.453 |
CYP1A2-sub | 0.974 |
CYP2c19-inh | 0.243 |
CYP2c19-sub | 0.185 |
CYP2c9-inh | 0.697 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.367 |
CYP2d6-sub | 0.809 |
CYP3a4-inh | 0.458 |
CYP3a4-sub | 0.321 |
CL | 4.292 |
T12 | 0.804 |
hERG | 0.206 |
Ames | 0.081 |
ROA | 0.346 |
SkinSen | 0.858 |
Carcinogencity | 0.031 |
EI | 0.457 |
Respiratory | 0.258 |
NR-Aromatase | 0.831 |
Antiviral | Yes |
Prediction | 0.927637 |