Chemoinformaics analysis of gymnemic-acid-xiv
Molecular Weight | 322.34 | nRot | 1 |
Heavy Atom Molecular Weight | 306.212 | nRig | 25 |
Exact Molecular Weight | 322.107 | nRing | 5 |
Solubility: LogS | -6.571 | nHRing | 3 |
Solubility: LogP | 4.154 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 46.7067 |
nHD | 1 | BPOL | 22.9693 |
QED | 0.7 |
Synth | 2.923 |
Natural Product Likeliness | 1.683 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.999 |
HIA | 0.004 |
CACO-2 | -5.152 |
MDCK | 0.0000235 |
BBB | 0.594 |
PPB | 0.959296 |
VDSS | 0.959 |
FU | 0.0282284 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.729 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.364 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.585 |
CYP2d6-inh | 0.951 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.261 |
CYP3a4-sub | 0.22 |
CL | 14.725 |
T12 | 0.289 |
hERG | 0.165 |
Ames | 0.436 |
ROA | 0.13 |
SkinSen | 0.931 |
Carcinogencity | 0.908 |
EI | 0.113 |
Respiratory | 0.91 |
NR-Aromatase | 0.713 |
Antiviral | Yes |
Prediction | 0.803004 |