Chemoinformaics analysis of Javanicins E
Molecular Weight | 394.508 | nRot | 3 |
Heavy Atom Molecular Weight | 360.236 | nRig | 21 |
Exact Molecular Weight | 394.236 | nRing | 4 |
Solubility: LogS | -3.153 | nHRing | 1 |
Solubility: LogP | 1.494 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 64.223 |
nHD | 1 | BPOL | 41.921 |
QED | 0.793 |
Synth | 5.412 |
Natural Product Likeliness | 2.944 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.023 |
HIA | 0.02 |
CACO-2 | -4.67 |
MDCK | 0.0000327 |
BBB | 0.943 |
PPB | 0.690033 |
VDSS | 1.683 |
FU | 0.209704 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.431 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.693 |
CL | 15.6 |
T12 | 0.068 |
hERG | 0.031 |
Ames | 0.009 |
ROA | 0.2 |
SkinSen | 0.13 |
Carcinogencity | 0.02 |
EI | 0.008 |
Respiratory | 0.917 |
NR-Aromatase | 0.083 |
Antiviral | Yes |
Prediction | 0.597187 |