Chemoinformaics analysis of Neogambogic acid
Molecular Weight | 646.777 | nRot | 8 |
Heavy Atom Molecular Weight | 600.409 | nRig | 33 |
Exact Molecular Weight | 646.314 | nRing | 7 |
Solubility: LogS | -3.205 | nHRing | 3 |
Solubility: LogP | 6.909 | No. of Aliphatic Rings | 6 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 101.35 |
nHD | 3 | BPOL | 53.9595 |
QED | 0.27 |
Synth | 7.113 |
Natural Product Likeliness | 2.77 |
NR-PPAR-gamma | 0.906 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.329 |
Pgp-sub | 0.891 |
HIA | 0.674 |
CACO-2 | -4.916 |
MDCK | 0.0000178 |
BBB | 0.323 |
PPB | 0.920999 |
VDSS | 1.328 |
FU | 0.0644264 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.487 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.823 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.729 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.079 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.632 |
CL | 2.608 |
T12 | 0.022 |
hERG | 0.034 |
Ames | 0.007 |
ROA | 0.996 |
SkinSen | 0.037 |
Carcinogencity | 0.903 |
EI | 0.005 |
Respiratory | 0.964 |
NR-Aromatase | 0.944 |
Antiviral | Yes |
Prediction | 0.88566 |