Chemoinformaics analysis of 14-Deoxy-11- Dehydroandrographo-Lide
Molecular Weight | 332.44 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 18 |
Exact Molecular Weight | 332.199 | nRing | 3 |
Solubility: LogS | -3.863 | nHRing | 1 |
Solubility: LogP | 2.671 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 55.2782 |
nHD | 2 | BPOL | 30.6938 |
QED | 0.737 |
Synth | 4.621 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.242 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.048 |
CACO-2 | -5.059 |
MDCK | 0.0000165 |
BBB | 0.778 |
PPB | 0.952561 |
VDSS | 1.413 |
FU | 0.0406737 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.438 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.395 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.768 |
CYP3a4-inh | 0.087 |
CYP3a4-sub | 0.243 |
CL | 16.539 |
T12 | 0.374 |
hERG | 0.016 |
Ames | 0.012 |
ROA | 0.77 |
SkinSen | 0.103 |
Carcinogencity | 0.423 |
EI | 0.013 |
Respiratory | 0.956 |
NR-Aromatase | 0.12 |
Antiviral | Yes |
Prediction | 0.735538 |