Chemoinformaics analysis of JUNIPERCOMNOSIDE B
Molecular Weight | 668.689 | nRot | 12 |
Heavy Atom Molecular Weight | 624.337 | nRig | 28 |
Exact Molecular Weight | 668.268 | nRing | 5 |
Solubility: LogS | -3.096 | nHRing | 3 |
Solubility: LogP | -0.749 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 91 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 94.8089 |
nHD | 8 | BPOL | 56.2931 |
QED | 0.13 |
Synth | 5.007 |
Natural Product Likeliness | 1.804 |
NR-PPAR-gamma | 0.668 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.946 |
HIA | 0.975 |
CACO-2 | -6.225 |
MDCK | 0.000105273 |
BBB | 0.213 |
PPB | 0.555936 |
VDSS | 0.316 |
FU | 0.211559 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.802 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.229 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.186 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.127 |
CL | 1.115 |
T12 | 0.187 |
hERG | 0.074 |
Ames | 0.198 |
ROA | 0.15 |
SkinSen | 0.028 |
Carcinogencity | 0.072 |
EI | 0.003 |
Respiratory | 0.009 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.923321 |