Chemoinformaics analysis of Glomeratose A
Molecular Weight | 562.521 | nRot | 11 |
Heavy Atom Molecular Weight | 528.249 | nRig | 19 |
Exact Molecular Weight | 562.19 | nRing | 3 |
Solubility: LogS | -1.826 | nHRing | 2 |
Solubility: LogP | -0.783 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 15 | No. of Arom Bond | 6 |
nHA | 15 | APOL | 74.781 |
nHD | 7 | BPOL | 47.129 |
QED | 0.105 |
Synth | 4.612 |
Natural Product Likeliness | 1.582 |
NR-PPAR-gamma | 0.128 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.997 |
HIA | 0.892 |
CACO-2 | -6.279 |
MDCK | 0.000102539 |
BBB | 0.196 |
PPB | 0.290966 |
VDSS | 0.359 |
FU | 0.279075 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.81 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.501 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.027 |
CL | 2.487 |
T12 | 0.79 |
hERG | 0.305 |
Ames | 0.115 |
ROA | 0.004 |
SkinSen | 0.415 |
Carcinogencity | 0.024 |
EI | 0.015 |
Respiratory | 0.004 |
NR-Aromatase | 0.806 |
Antiviral | Yes |
Prediction | 0.755059 |