Chemoinformaics analysis of GELOMULOSIDE A
Molecular Weight | 622.576 | nRot | 8 |
Heavy Atom Molecular Weight | 588.304 | nRig | 30 |
Exact Molecular Weight | 622.19 | nRing | 5 |
Solubility: LogS | -3.585 | nHRing | 3 |
Solubility: LogP | 0.174 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 15 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 83.131 |
nHD | 7 | BPOL | 47.129 |
QED | 0.163 |
Synth | 4.634 |
Natural Product Likeliness | 1.823 |
NR-PPAR-gamma | 0.923 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.988 |
HIA | 0.939 |
CACO-2 | -6.125 |
MDCK | 0.0000863 |
BBB | 0.362 |
PPB | 0.670859 |
VDSS | 0.59 |
FU | 0.236388 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.379 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.377 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.235 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.026 |
CL | 1.312 |
T12 | 0.184 |
hERG | 0.03 |
Ames | 0.587 |
ROA | 0.033 |
SkinSen | 0.016 |
Carcinogencity | 0.155 |
EI | 0.004 |
Respiratory | 0.022 |
NR-Aromatase | 0.904 |
Antiviral | Yes |
Prediction | 0.878599 |