Chemoinformaics analysis of JACQUILENIN
Molecular Weight | 262.305 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 17 |
Exact Molecular Weight | 262.121 | nRing | 3 |
Solubility: LogS | -2.477 | nHRing | 1 |
Solubility: LogP | 1.592 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 40.2603 |
nHD | 1 | BPOL | 21.5297 |
QED | 0.789 |
Synth | 4.752 |
Natural Product Likeliness | 1.477 |
NR-PPAR-gamma | 0.648 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.012 |
CACO-2 | -4.67 |
MDCK | 0.0000118 |
BBB | 0.2 |
PPB | 0.767971 |
VDSS | 1.037 |
FU | 0.136869 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.641 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.703 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.461 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.124 |
CYP3a4-sub | 0.367 |
CL | 13.679 |
T12 | 0.766 |
hERG | 0.001 |
Ames | 0.009 |
ROA | 0.626 |
SkinSen | 0.442 |
Carcinogencity | 0.583 |
EI | 0.034 |
Respiratory | 0.563 |
NR-Aromatase | 0.694 |
Antiviral | Yes |
Prediction | 0.687953 |