Chemoinformaics analysis of Javanicin B
Molecular Weight | 376.449 | nRot | 2 |
Heavy Atom Molecular Weight | 348.225 | nRig | 22 |
Exact Molecular Weight | 376.189 | nRing | 4 |
Solubility: LogS | -3.644 | nHRing | 1 |
Solubility: LogP | 1.407 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 58.5522 |
nHD | 1 | BPOL | 35.0338 |
QED | 0.743 |
Synth | 5.38 |
Natural Product Likeliness | 2.862 |
NR-PPAR-gamma | 0.077 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.973 |
HIA | 0.016 |
CACO-2 | -4.72 |
MDCK | 0.000046 |
BBB | 0.954 |
PPB | 0.48779 |
VDSS | 2.277 |
FU | 0.409752 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.913 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.827 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.029 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.595 |
CYP3a4-sub | 0.677 |
CL | 15.172 |
T12 | 0.153 |
hERG | 0.003 |
Ames | 0.119 |
ROA | 0.431 |
SkinSen | 0.051 |
Carcinogencity | 0.03 |
EI | 0.015 |
Respiratory | 0.976 |
NR-Aromatase | 0.176 |
Antiviral | Yes |
Prediction | 0.596256 |