Chemoinformaics analysis of (R)-Juziphine
Molecular Weight | 299.37 | nRot | 3 |
Heavy Atom Molecular Weight | 278.202 | nRig | 1 |
Exact Molecular Weight | 299.152 | nRing | 3 |
Solubility: LogS | -4.253 | nHRing | 1 |
Solubility: LogP | 4.24 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 47.5687 |
nHD | 2 | BPOL | 24.5133 |
QED | 0.378 |
Synth | 1.875 |
Natural Product Likeliness | 1.27 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.332 |
MDCK | 0.0000209 |
BBB | 0.998 |
PPB | 0.913212 |
VDSS | 1.138 |
FU | 0.109265 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.744 |
CYP2c19-inh | 0.503 |
CYP2c19-sub | 0.697 |
CYP2c9-inh | 0.28 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.769 |
CYP3a4-inh | 0.194 |
CYP3a4-sub | 0.166 |
CL | 7.303 |
T12 | 0.444 |
hERG | 0.023 |
Ames | 0.019 |
ROA | 0.057 |
SkinSen | 0.933 |
Carcinogencity | 0.18 |
EI | 0.991 |
Respiratory | 0.343 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.665177 |