Chemoinformaics analysis of 14-Acetoxy-15- hydroxygelsenicine
Molecular Weight | 400.431 | nRot | 3 |
Heavy Atom Molecular Weight | 376.239 | nRig | 25 |
Exact Molecular Weight | 400.163 | nRing | 6 |
Solubility: LogS | -4.111 | nHRing | 4 |
Solubility: LogP | 1.718 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 58.085 |
nHD | 1 | BPOL | 32.731 |
QED | 0.765 |
Synth | 6.429 |
Natural Product Likeliness | 2.48 |
NR-PPAR-gamma | 0.122 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.01 |
HIA | 0.014 |
CACO-2 | -5.008 |
MDCK | 0.0000213 |
BBB | 0.987 |
PPB | 0.26528 |
VDSS | 0.904 |
FU | 0.646789 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.51 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.131 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.915 |
CL | 2.699 |
T12 | 0.04 |
hERG | 0.014 |
Ames | 0.773 |
ROA | 0.93 |
SkinSen | 0.05 |
Carcinogencity | 0.926 |
EI | 0.011 |
Respiratory | 0.767 |
NR-Aromatase | 0.956 |
Antiviral | Yes |
Prediction | 0.678625 |