Chemoinformaics analysis of flavin adenine dinucleotide
Molecular Weight | 785.557 | nRot | 13 |
Heavy Atom Molecular Weight | 752.293 | nRig | 38 |
Exact Molecular Weight | 785.157 | nRing | 6 |
Solubility: LogS | -3.684 | nHRing | 5 |
Solubility: LogP | -2.88 | No. of Aliphatic Rings | 3 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 1 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 33 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 9 | No. of Arom Atom | 23 |
No. of Oxygen atom | 15 | No. of Arom Bond | 25 |
nHA | 21 | APOL | 96.2842 |
nHD | 9 | BPOL | 68.3218 |
QED | 0.046 |
Synth | 6.046 |
Natural Product Likeliness | 0.385 |
NR-PPAR-gamma | 0.013 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.986 |
HIA | 0.985 |
CACO-2 | -6.44 |
MDCK | 0.00000372 |
BBB | 0.857 |
PPB | 0.667166 |
VDSS | 0.598 |
FU | 0.373445 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.233 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.025 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.267 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.033 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.003 |
CL | 1.5 |
T12 | 0.771 |
hERG | 0.083 |
Ames | 0.043 |
ROA | 0.125 |
SkinSen | 0.043 |
Carcinogencity | 0.154 |
EI | 0.004 |
Respiratory | 0.846 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.6213 |