Chemoinformaics analysis of Justiciresinol
Molecular Weight | 390.432 | nRot | 7 |
Heavy Atom Molecular Weight | 364.224 | nRig | 17 |
Exact Molecular Weight | 390.168 | nRing | 3 |
Solubility: LogS | -4.015 | nHRing | 1 |
Solubility: LogP | 2.054 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | 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 | 58.0206 |
nHD | 3 | BPOL | 33.0274 |
QED | 0.669 |
Synth | 3.514 |
Natural Product Likeliness | 1.655 |
NR-PPAR-gamma | 0.861 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.038 |
Pgp-sub | 0.65 |
HIA | 0.01 |
CACO-2 | -4.854 |
MDCK | 0.00000708 |
BBB | 0.091 |
PPB | 0.908685 |
VDSS | 0.418 |
FU | 0.111226 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.785 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.811 |
CYP2c9-inh | 0.238 |
CYP2c9-sub | 0.579 |
CYP2d6-inh | 0.183 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.385 |
CYP3a4-sub | 0.794 |
CL | 12.496 |
T12 | 0.88 |
hERG | 0.251 |
Ames | 0.025 |
ROA | 0.05 |
SkinSen | 0.944 |
Carcinogencity | 0.072 |
EI | 0.376 |
Respiratory | 0.548 |
NR-Aromatase | 0.751 |
Antiviral | No |
Prediction | 0.626952 |