Chemoinformaics analysis of JUSTISOLIN
Molecular Weight | 370.357 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 29 |
Exact Molecular Weight | 370.105 | nRing | 6 |
Solubility: LogS | -4.707 | nHRing | 4 |
Solubility: LogP | 2.573 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 51.0163 |
nHD | 1 | BPOL | 28.4737 |
QED | 0.871 |
Synth | 3.922 |
Natural Product Likeliness | 1.21 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.994 |
MDCK | 0.0000489 |
BBB | 0.078 |
PPB | 0.976932 |
VDSS | 0.95 |
FU | 0.0285976 |
CYP1A2-inh | 0.483 |
CYP1A2-sub | 0.358 |
CYP2c19-inh | 0.928 |
CYP2c19-sub | 0.428 |
CYP2c9-inh | 0.589 |
CYP2c9-sub | 0.813 |
CYP2d6-inh | 0.934 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.943 |
CYP3a4-sub | 0.461 |
CL | 18.214 |
T12 | 0.088 |
hERG | 0.062 |
Ames | 0.721 |
ROA | 0.24 |
SkinSen | 0.773 |
Carcinogencity | 0.901 |
EI | 0.433 |
Respiratory | 0.309 |
NR-Aromatase | 0.417 |
Antiviral | Yes |
Prediction | 0.55588 |