Chemoinformaics analysis of $-n-butyl ether of 11-Epi-Dihydroartemisin
Molecular Weight | 312.406 | nRot | 2 |
Heavy Atom Molecular Weight | 284.182 | nRig | 19 |
Exact Molecular Weight | 312.194 | nRing | 5 |
Solubility: LogS | -4.899 | nHRing | 4 |
Solubility: LogP | 3.749 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 17 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 51.0702 |
nHD | 0 | BPOL | 35.0338 |
QED | 0.733 |
Synth | 5.714 |
Natural Product Likeliness | 3.538 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.155 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.703 |
MDCK | 0.0000412 |
BBB | 0.391 |
PPB | 0.914235 |
VDSS | 2.114 |
FU | 0.028749 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.983 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.737 |
CYP3a4-inh | 0.125 |
CYP3a4-sub | 0.551 |
CL | 15.282 |
T12 | 0.07 |
hERG | 0.705 |
Ames | 0.798 |
ROA | 0.319 |
SkinSen | 0.091 |
Carcinogencity | 0.817 |
EI | 0.009 |
Respiratory | 0.977 |
NR-Aromatase | 0.022 |
Antiviral | Yes |
Prediction | 0.885259 |