Chemoinformaics analysis of Glucoscillaren A
Molecular Weight | 854.94 | nRot | 9 |
Heavy Atom Molecular Weight | 792.444 | nRig | 45 |
Exact Molecular Weight | 854.394 | nRing | 8 |
Solubility: LogS | -2.994 | nHRing | 4 |
Solubility: LogP | 0.705 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 18 | No. of Arom Bond | 6 |
nHA | 18 | APOL | 125.917 |
nHD | 10 | BPOL | 75.2188 |
QED | 0.129 |
Synth | 6.079 |
Natural Product Likeliness | 2.107 |
NR-PPAR-gamma | 0.354 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.125 |
Pgp-sub | 1 |
HIA | 0.999 |
CACO-2 | -6.409 |
MDCK | 0.000114311 |
BBB | 0.13 |
PPB | 0.692842 |
VDSS | 0.331 |
FU | 0.122669 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.118 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.112 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.015 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.023 |
CL | 0.655 |
T12 | 0.73 |
hERG | 0.197 |
Ames | 0.083 |
ROA | 0.393 |
SkinSen | 0.099 |
Carcinogencity | 0.331 |
EI | 0.007 |
Respiratory | 0.917 |
NR-Aromatase | 0.883 |
Antiviral | Yes |
Prediction | 0.865925 |