Chemoinformaics analysis of 1,8-dihydroxy-2-methyl anthraquinone-3-O-?-D
Molecular Weight | 254.241 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 254.058 | nRing | 3 |
Solubility: LogS | -4.718 | nHRing | 0 |
Solubility: LogP | 4.086 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | 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 | 10 | 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 | 34.9259 |
nHD | 2 | BPOL | 11.7681 |
QED | 0.644 |
Synth | 2.169 |
Natural Product Likeliness | 1.135 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.069 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.956 |
MDCK | 0.0000146 |
BBB | 0.138 |
PPB | 1.00047 |
VDSS | 0.445 |
FU | 0.00770397 |
CYP1A2-inh | 0.943 |
CYP1A2-sub | 0.282 |
CYP2c19-inh | 0.291 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.616 |
CYP2c9-sub | 0.41 |
CYP2d6-inh | 0.342 |
CYP2d6-sub | 0.249 |
CYP3a4-inh | 0.507 |
CYP3a4-sub | 0.155 |
CL | 5.672 |
T12 | 0.091 |
hERG | 0.014 |
Ames | 0.887 |
ROA | 0.413 |
SkinSen | 0.357 |
Carcinogencity | 0.946 |
EI | 0.978 |
Respiratory | 0.061 |
NR-Aromatase | 0.568 |
Antiviral | Yes |
Prediction | 0.73272 |