Chemoinformaics analysis of JULIPROSINENE
Molecular Weight | 646.445 | nRot | 21 |
Heavy Atom Molecular Weight | 577.901 | nRig | 22 |
Exact Molecular Weight | 645.5 | nRing | 4 |
Solubility: LogS | -4.308 | nHRing | 4 |
Solubility: LogP | 7.414 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 39 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 117.556 |
nHD | 4 | BPOL | 71.0681 |
QED | 0.085 |
Synth | 4.976 |
Natural Product Likeliness | 1.416 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 1 |
HIA | 0.976 |
CACO-2 | -5.627 |
MDCK | 0.0000161 |
BBB | 0.002 |
PPB | 0.948201 |
VDSS | 0.903 |
FU | 0.0334086 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.615 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.994 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.109 |
CL | 3.383 |
T12 | 0.036 |
hERG | 0.813 |
Ames | 0.01 |
ROA | 0.224 |
SkinSen | 0.966 |
Carcinogencity | 0.013 |
EI | 0.005 |
Respiratory | 0.832 |
NR-Aromatase | 0.985 |
Antiviral | No |
Prediction | 0.559586 |