Chemoinformaics analysis of (–)-Deoxypergularinine
Molecular Weight | 395.886 | nRot | 3 |
Heavy Atom Molecular Weight | 373.71 | nRig | 25 |
Exact Molecular Weight | 395.129 | nRing | 5 |
Solubility: LogS | -7.832 | nHRing | 2 |
Solubility: LogP | 5.497 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 18 |
No. of Oxygen atom | 3 | No. of Arom Bond | 21 |
nHA | 3 | APOL | 58.7654 |
nHD | 0 | BPOL | 28.9886 |
QED | 0.401 |
Synth | 2.777 |
Natural Product Likeliness | 0.703 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.304 |
Pgp-sub | 1 |
HIA | 0.007 |
CACO-2 | -5.036 |
MDCK | 0.000044 |
BBB | 0.779 |
PPB | 0.672628 |
VDSS | 1.273 |
FU | 0.0618206 |
CYP1A2-inh | 0.689 |
CYP1A2-sub | 0.977 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.924 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.251 |
CL | 7.207 |
T12 | 0.189 |
hERG | 0.36 |
Ames | 0.834 |
ROA | 0.495 |
SkinSen | 0.95 |
Carcinogencity | 0.271 |
EI | 0.297 |
Respiratory | 0.917 |
NR-Aromatase | 0.85 |
Antiviral | No |
Prediction | 0.606299 |