Chemoinformaics analysis of Jacoline
Molecular Weight | 369.414 | nRot | 1 |
Heavy Atom Molecular Weight | 342.198 | nRig | 21 |
Exact Molecular Weight | 369.179 | nRing | 3 |
Solubility: LogS | -1.719 | nHRing | 3 |
Solubility: LogP | 0.874 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 54.7774 |
nHD | 3 | BPOL | 34.0046 |
QED | 0.413 |
Synth | 5.434 |
Natural Product Likeliness | 2.266 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.035 |
HIA | 0.965 |
CACO-2 | -5.448 |
MDCK | 0.000256799 |
BBB | 0.658 |
PPB | 0.338013 |
VDSS | 1.042 |
FU | 0.672521 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.423 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.123 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.268 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.341 |
CL | 2.772 |
T12 | 0.452 |
hERG | 0.01 |
Ames | 0.029 |
ROA | 0.752 |
SkinSen | 0.032 |
Carcinogencity | 0.97 |
EI | 0.009 |
Respiratory | 0.732 |
NR-Aromatase | 0.058 |
Antiviral | Yes |
Prediction | 0.623 |