Chemoinformaics analysis of 11-Deoxojervine
Molecular Weight | 411.63 | nRot | 0 |
Heavy Atom Molecular Weight | 370.302 | nRig | 30 |
Exact Molecular Weight | 411.314 | nRing | 6 |
Solubility: LogS | -5.169 | nHRing | 2 |
Solubility: LogP | 4.918 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 75.1325 |
nHD | 2 | BPOL | 43.4375 |
QED | 0.551 |
Synth | 5.513 |
Natural Product Likeliness | 2.988 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.002 |
HIA | 0.013 |
CACO-2 | -4.831 |
MDCK | 0.0000109 |
BBB | 0.696 |
PPB | 0.938502 |
VDSS | 1.745 |
FU | 0.0312895 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.344 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.067 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.493 |
CYP3a4-sub | 0.814 |
CL | 20.997 |
T12 | 0.019 |
hERG | 0.207 |
Ames | 0.044 |
ROA | 0.5 |
SkinSen | 0.021 |
Carcinogencity | 0.506 |
EI | 0.006 |
Respiratory | 0.943 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.628676 |