Chemoinformaics analysis of Glabratephrin
Molecular Weight | 420.417 | nRot | 2 |
Heavy Atom Molecular Weight | 400.257 | nRig | 29 |
Exact Molecular Weight | 420.121 | nRing | 5 |
Solubility: LogS | -4.483 | nHRing | 3 |
Solubility: LogP | 4.061 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 59.0299 |
nHD | 0 | BPOL | 29.6121 |
QED | 0.587 |
Synth | 4.228 |
Natural Product Likeliness | 1.227 |
NR-PPAR-gamma | 0.939 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.776 |
MDCK | 0.0000437 |
BBB | 0.088 |
PPB | 0.914347 |
VDSS | 1.041 |
FU | 0.0817883 |
CYP1A2-inh | 0.617 |
CYP1A2-sub | 0.269 |
CYP2c19-inh | 0.751 |
CYP2c19-sub | 0.112 |
CYP2c9-inh | 0.892 |
CYP2c9-sub | 0.579 |
CYP2d6-inh | 0.068 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.173 |
CYP3a4-sub | 0.573 |
CL | 3.009 |
T12 | 0.174 |
hERG | 0.009 |
Ames | 0.907 |
ROA | 0.895 |
SkinSen | 0.682 |
Carcinogencity | 0.932 |
EI | 0.045 |
Respiratory | 0.346 |
NR-Aromatase | 0.885 |
Antiviral | Yes |
Prediction | 0.684473 |