Chemoinformaics analysis of andrographidine d
Molecular Weight | 520.487 | nRot | 8 |
Heavy Atom Molecular Weight | 492.263 | nRig | 24 |
Exact Molecular Weight | 520.158 | nRing | 4 |
Solubility: LogS | -3.5 | nHRing | 2 |
Solubility: LogP | 0.816 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 70.0442 |
nHD | 4 | BPOL | 41.1098 |
QED | 0.328 |
Synth | 3.972 |
Natural Product Likeliness | 1.596 |
NR-PPAR-gamma | 0.41 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.043 |
Pgp-sub | 0.893 |
HIA | 0.37 |
CACO-2 | -5.707 |
MDCK | 0.0000424 |
BBB | 0.694 |
PPB | 0.613998 |
VDSS | 0.923 |
FU | 0.297574 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.566 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.523 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.14 |
CL | 5.179 |
T12 | 0.428 |
hERG | 0.055 |
Ames | 0.64 |
ROA | 0.091 |
SkinSen | 0.016 |
Carcinogencity | 0.105 |
EI | 0.007 |
Respiratory | 0.023 |
NR-Aromatase | 0.817 |
Antiviral | Yes |
Prediction | 0.932349 |