Chemoinformaics analysis of Javanicin
Molecular Weight | 290.271 | nRot | 3 |
Heavy Atom Molecular Weight | 276.159 | nRig | 14 |
Exact Molecular Weight | 290.079 | nRing | 2 |
Solubility: LogS | -3.099 | nHRing | 0 |
Solubility: LogP | 2.328 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 39.1971 |
nHD | 2 | BPOL | 18.3849 |
QED | 0.598 |
Synth | 3.332 |
Natural Product Likeliness | 1.237 |
NR-PPAR-gamma | 0.724 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.104 |
CACO-2 | -5.207 |
MDCK | 0.00000428 |
BBB | 0.005 |
PPB | 0.931354 |
VDSS | 0.686 |
FU | 0.134361 |
CYP1A2-inh | 0.928 |
CYP1A2-sub | 0.854 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.204 |
CYP2c9-sub | 0.63 |
CYP2d6-inh | 0.269 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.063 |
CYP3a4-sub | 0.09 |
CL | 4.241 |
T12 | 0.933 |
hERG | 0.005 |
Ames | 0.692 |
ROA | 0.051 |
SkinSen | 0.915 |
Carcinogencity | 0.437 |
EI | 0.888 |
Respiratory | 0.496 |
NR-Aromatase | 0.128 |
Antiviral | Yes |
Prediction | 0.805691 |