Chemoinformaics analysis of Diandraflavone
Molecular Weight | 576.551 | nRot | 6 |
Heavy Atom Molecular Weight | 544.295 | nRig | 30 |
Exact Molecular Weight | 576.184 | nRing | 5 |
Solubility: LogS | -4.057 | nHRing | 3 |
Solubility: LogP | 0.395 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 78.5234 |
nHD | 7 | BPOL | 41.6506 |
QED | 0.205 |
Synth | 4.668 |
Natural Product Likeliness | 2.018 |
NR-PPAR-gamma | 0.961 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.988 |
HIA | 0.892 |
CACO-2 | -5.991 |
MDCK | 0.0000735 |
BBB | 0.377 |
PPB | 0.69815 |
VDSS | 0.674 |
FU | 0.192154 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.085 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.54 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.604 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.035 |
CL | 1.887 |
T12 | 0.136 |
hERG | 0.048 |
Ames | 0.682 |
ROA | 0.121 |
SkinSen | 0.031 |
Carcinogencity | 0.855 |
EI | 0.006 |
Respiratory | 0.047 |
NR-Aromatase | 0.935 |
Antiviral | Yes |
Prediction | 0.853199 |