Chemoinformaics analysis of (+)-3-Demethoxyerythratidinone
Molecular Weight | 299.37 | nRot | 2 |
Heavy Atom Molecular Weight | 278.202 | nRig | 21 |
Exact Molecular Weight | 299.152 | nRing | 4 |
Solubility: LogS | -2.901 | nHRing | 2 |
Solubility: LogP | 2.027 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 47.5687 |
nHD | 0 | BPOL | 27.1173 |
QED | 0.841 |
Synth | 3.695 |
Natural Product Likeliness | 1.393 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.964 |
Pgp-sub | 0.153 |
HIA | 0.003 |
CACO-2 | -4.927 |
MDCK | 0.000021 |
BBB | 0.996 |
PPB | 0.574889 |
VDSS | 1.711 |
FU | 0.326404 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.726 |
CYP2c19-inh | 0.259 |
CYP2c19-sub | 0.956 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.705 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.08 |
CYP3a4-sub | 0.933 |
CL | 12.618 |
T12 | 0.841 |
hERG | 0.037 |
Ames | 0.044 |
ROA | 0.117 |
SkinSen | 0.033 |
Carcinogencity | 0.871 |
EI | 0.01 |
Respiratory | 0.913 |
NR-Aromatase | 0.35 |
Antiviral | Yes |
Prediction | 0.702984 |