Chemoinformaics analysis of Glaucanol B Acetate
Molecular Weight | 428.701 | nRot | 1 |
Heavy Atom Molecular Weight | 380.317 | nRig | 26 |
Exact Molecular Weight | 428.365 | nRing | 5 |
Solubility: LogS | -6.948 | nHRing | 0 |
Solubility: LogP | 7.283 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 82.0401 |
nHD | 0 | BPOL | 50.7579 |
QED | 0.398 |
Synth | 4.471 |
Natural Product Likeliness | 2.319 |
NR-PPAR-gamma | 0.034 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.44 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5 |
MDCK | 0.00000965 |
BBB | 0.264 |
PPB | 0.983495 |
VDSS | 1.289 |
FU | 0.0186335 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.367 |
CYP2c19-inh | 0.063 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.454 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.665 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.54 |
CL | 8.728 |
T12 | 0.024 |
hERG | 0.015 |
Ames | 0.026 |
ROA | 0.05 |
SkinSen | 0.426 |
Carcinogencity | 0.012 |
EI | 0.3 |
Respiratory | 0.831 |
NR-Aromatase | 0.416 |
Antiviral | No |
Prediction | 0.583058 |