Chemoinformaics analysis of Justirumalin
Molecular Weight | 364.309 | nRot | 1 |
Heavy Atom Molecular Weight | 352.213 | nRig | 30 |
Exact Molecular Weight | 364.058 | nRing | 6 |
Solubility: LogS | -5.053 | nHRing | 3 |
Solubility: LogP | 4.213 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 47.0155 |
nHD | 1 | BPOL | 21.5865 |
QED | 0.663 |
Synth | 2.861 |
Natural Product Likeliness | 1.115 |
NR-PPAR-gamma | 0.131 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.056 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.015 |
MDCK | 0.0000433 |
BBB | 0.04 |
PPB | 0.96369 |
VDSS | 0.522 |
FU | 0.00868479 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.974 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.809 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0.705 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.739 |
CYP3a4-sub | 0.088 |
CL | 16.904 |
T12 | 0.118 |
hERG | 0.037 |
Ames | 0.854 |
ROA | 0.035 |
SkinSen | 0.092 |
Carcinogencity | 0.942 |
EI | 0.352 |
Respiratory | 0.301 |
NR-Aromatase | 0.138 |
Antiviral | No |
Prediction | 0.595154 |