Chemoinformaics analysis of Jamtine-N-oxide
Molecular Weight | 359.422 | nRot | 3 |
Heavy Atom Molecular Weight | 334.222 | nRig | 21 |
Exact Molecular Weight | 359.173 | nRing | 4 |
Solubility: LogS | -1.156 | nHRing | 2 |
Solubility: LogP | 1.476 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 55.1798 |
nHD | 0 | BPOL | 33.1642 |
QED | 0.359 |
Synth | 4.311 |
Natural Product Likeliness | 1.424 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.999 |
HIA | 0.834 |
CACO-2 | -5.288 |
MDCK | 0.0000473 |
BBB | 0.631 |
PPB | 0.441282 |
VDSS | 1.497 |
FU | 0.365747 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.741 |
CYP2c19-inh | 0.057 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.644 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.777 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.909 |
CL | 11.637 |
T12 | 0.904 |
hERG | 0.001 |
Ames | 0.007 |
ROA | 0.312 |
SkinSen | 0.026 |
Carcinogencity | 0.543 |
EI | 0.118 |
Respiratory | 0.482 |
NR-Aromatase | 0.779 |
Antiviral | No |
Prediction | 0.633826 |