Chemoinformaics analysis of emodin-monomethyl-ether
Molecular Weight | 284.267 | nRot | 1 |
Heavy Atom Molecular Weight | 272.171 | nRig | 18 |
Exact Molecular Weight | 284.068 | nRing | 3 |
Solubility: LogS | -6.12 | nHRing | 0 |
Solubility: LogP | 4.271 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 38.7315 |
nHD | 2 | BPOL | 15.5105 |
QED | 0.715 |
Synth | 2.307 |
Natural Product Likeliness | 0.921 |
NR-PPAR-gamma | 0.922 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.044 |
Pgp-sub | 0.003 |
HIA | 0.021 |
CACO-2 | -5.078 |
MDCK | 0.0000162 |
BBB | 0.045 |
PPB | 0.99491 |
VDSS | 0.429 |
FU | 0.0106963 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.835 |
CYP2c19-inh | 0.208 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.597 |
CYP2c9-sub | 0.579 |
CYP2d6-inh | 0.343 |
CYP2d6-sub | 0.267 |
CYP3a4-inh | 0.624 |
CYP3a4-sub | 0.15 |
CL | 7.339 |
T12 | 0.15 |
hERG | 0.04 |
Ames | 0.856 |
ROA | 0.207 |
SkinSen | 0.258 |
Carcinogencity | 0.536 |
EI | 0.962 |
Respiratory | 0.123 |
NR-Aromatase | 0.168 |
Antiviral | Yes |
Prediction | 0.803427 |