Chemoinformaics analysis of JUNIPERCOMNOSIDE A
Molecular Weight | 478.494 | nRot | 8 |
Heavy Atom Molecular Weight | 448.254 | nRig | 22 |
Exact Molecular Weight | 478.184 | nRing | 4 |
Solubility: LogS | -3.647 | nHRing | 2 |
Solubility: LogP | -0.23 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 68.1038 |
nHD | 6 | BPOL | 37.0402 |
QED | 0.313 |
Synth | 4.274 |
Natural Product Likeliness | 2.018 |
NR-PPAR-gamma | 0.584 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.422 |
HIA | 0.869 |
CACO-2 | -6.158 |
MDCK | 0.0000209 |
BBB | 0.534 |
PPB | 0.558119 |
VDSS | 1.571 |
FU | 0.204142 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.699 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.382 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.194 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.406 |
CL | 2.959 |
T12 | 0.252 |
hERG | 0.087 |
Ames | 0.299 |
ROA | 0.231 |
SkinSen | 0.136 |
Carcinogencity | 0.433 |
EI | 0.006 |
Respiratory | 0.011 |
NR-Aromatase | 0.806 |
Antiviral | Yes |
Prediction | 0.916296 |