Chemoinformaics analysis of EMODIN ANTHRONE
Molecular Weight | 256.257 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 16 |
Exact Molecular Weight | 256.074 | nRing | 3 |
Solubility: LogS | -3.369 | nHRing | 0 |
Solubility: LogP | 3.718 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 36.2595 |
nHD | 3 | BPOL | 12.9065 |
QED | 0.466 |
Synth | 2.567 |
Natural Product Likeliness | 1.164 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.006 |
HIA | 0.113 |
CACO-2 | -5.127 |
MDCK | 0.00000567 |
BBB | 0.012 |
PPB | 0.972633 |
VDSS | 0.534 |
FU | 0.0351575 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.618 |
CYP2c19-inh | 0.143 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.595 |
CYP2c9-sub | 0.82 |
CYP2d6-inh | 0.563 |
CYP2d6-sub | 0.354 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.083 |
CL | 11.092 |
T12 | 0.877 |
hERG | 0.03 |
Ames | 0.629 |
ROA | 0.219 |
SkinSen | 0.956 |
Carcinogencity | 0.088 |
EI | 0.952 |
Respiratory | 0.611 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.705816 |