Chemoinformaics analysis of Glabrol
Molecular Weight | 392.495 | nRot | 5 |
Heavy Atom Molecular Weight | 364.271 | nRig | 20 |
Exact Molecular Weight | 392.199 | nRing | 3 |
Solubility: LogS | -3.324 | nHRing | 1 |
Solubility: LogP | 6.754 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 63.6282 |
nHD | 2 | BPOL | 30.6938 |
QED | 0.629 |
Synth | 3.406 |
Natural Product Likeliness | 1.804 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.904 |
Pgp-sub | 0.103 |
HIA | 0.005 |
CACO-2 | -4.717 |
MDCK | 0.0000194 |
BBB | 0.026 |
PPB | 0.930607 |
VDSS | 1.417 |
FU | 0.0777781 |
CYP1A2-inh | 0.54 |
CYP1A2-sub | 0.323 |
CYP2c19-inh | 0.959 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.92 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.844 |
CYP2d6-sub | 0.74 |
CYP3a4-inh | 0.425 |
CYP3a4-sub | 0.185 |
CL | 20.369 |
T12 | 0.109 |
hERG | 0.054 |
Ames | 0.047 |
ROA | 0.719 |
SkinSen | 0.812 |
Carcinogencity | 0.222 |
EI | 0.694 |
Respiratory | 0.923 |
NR-Aromatase | 0.676 |
Antiviral | Yes |
Prediction | 0.704941 |