Chemoinformaics analysis of aloe emodin dianthrone
Molecular Weight | 834.78 | nRot | 9 |
Heavy Atom Molecular Weight | 792.444 | nRig | 44 |
Exact Molecular Weight | 834.237 | nRing | 8 |
Solubility: LogS | -5.675 | nHRing | 2 |
Solubility: LogP | 1.489 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 102 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 4 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 18 | No. of Arom Bond | 24 |
nHA | 18 | APOL | 112.581 |
nHD | 12 | BPOL | 50.8147 |
QED | 0.086 |
Synth | 5.219 |
Natural Product Likeliness | 1.065 |
NR-PPAR-gamma | 0.117 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.042 |
Pgp-sub | 0.032 |
HIA | 1 |
CACO-2 | -6.541 |
MDCK | 0.00000253 |
BBB | 0.018 |
PPB | 0.828661 |
VDSS | 0.49 |
FU | 0.196992 |
CYP1A2-inh | 0.426 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.001 |
CL | 1.053 |
T12 | 0.629 |
hERG | 0.139 |
Ames | 0.532 |
ROA | 0.001 |
SkinSen | 0.924 |
Carcinogencity | 0.044 |
EI | 0.037 |
Respiratory | 0.006 |
NR-Aromatase | 0.343 |
Antiviral | Yes |
Prediction | 0.907348 |