Chemoinformaics analysis of andrographidine f
Molecular Weight | 536.486 | nRot | 8 |
Heavy Atom Molecular Weight | 508.262 | nRig | 24 |
Exact Molecular Weight | 536.153 | nRing | 4 |
Solubility: LogS | -3.667 | nHRing | 2 |
Solubility: LogP | 0.429 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | 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 | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 70.8462 |
nHD | 5 | BPOL | 41.1098 |
QED | 0.266 |
Synth | 4.136 |
Natural Product Likeliness | 1.894 |
NR-PPAR-gamma | 0.742 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.066 |
Pgp-sub | 0.971 |
HIA | 0.589 |
CACO-2 | -5.891 |
MDCK | 0.0000407 |
BBB | 0.468 |
PPB | 0.644428 |
VDSS | 0.875 |
FU | 0.382396 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.953 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.794 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.555 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.291 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.08 |
CL | 5.726 |
T12 | 0.463 |
hERG | 0.097 |
Ames | 0.613 |
ROA | 0.108 |
SkinSen | 0.021 |
Carcinogencity | 0.04 |
EI | 0.009 |
Respiratory | 0.021 |
NR-Aromatase | 0.822 |
Antiviral | Yes |
Prediction | 0.9525 |