Chemoinformaics analysis of GLECHOMAFURAN
Molecular Weight | 248.322 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 18 |
Exact Molecular Weight | 248.141 | nRing | 4 |
Solubility: LogS | -2.834 | nHRing | 3 |
Solubility: LogP | 3.04 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 40.7919 |
nHD | 0 | BPOL | 25.2721 |
QED | 0.663 |
Synth | 4.981 |
Natural Product Likeliness | 2.723 |
NR-PPAR-gamma | 0.379 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.707 |
MDCK | 0.0000274 |
BBB | 0.121 |
PPB | 0.927947 |
VDSS | 2.284 |
FU | 0.0324734 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.748 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.242 |
CYP3a4-sub | 0.474 |
CL | 19.275 |
T12 | 0.304 |
hERG | 0.03 |
Ames | 0.048 |
ROA | 0.69 |
SkinSen | 0.239 |
Carcinogencity | 0.819 |
EI | 0.025 |
Respiratory | 0.948 |
NR-Aromatase | 0.66 |
Antiviral | Yes |
Prediction | 0.69409 |