Chemoinformaics analysis of Dracorhodin
Molecular Weight | 266.296 | nRot | 2 |
Heavy Atom Molecular Weight | 252.184 | nRig | 18 |
Exact Molecular Weight | 266.094 | nRing | 3 |
Solubility: LogS | -4.629 | nHRing | 1 |
Solubility: LogP | 4.011 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 40.1311 |
nHD | 0 | BPOL | 18.3849 |
QED | 0.709 |
Synth | 2.193 |
Natural Product Likeliness | 0.424 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.274 |
HIA | 0.006 |
CACO-2 | -4.603 |
MDCK | 0.0000122 |
BBB | 0.03 |
PPB | 0.978403 |
VDSS | 0.476 |
FU | 0.0184311 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.804 |
CYP2c19-inh | 0.874 |
CYP2c19-sub | 0.093 |
CYP2c9-inh | 0.607 |
CYP2c9-sub | 0.88 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.291 |
CYP3a4-sub | 0.326 |
CL | 2.963 |
T12 | 0.116 |
hERG | 0.118 |
Ames | 0.371 |
ROA | 0.136 |
SkinSen | 0.072 |
Carcinogencity | 0.367 |
EI | 0.84 |
Respiratory | 0.154 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.75844 |