Chemoinformaics analysis of Glaucin B
Molecular Weight | 528.554 | nRot | 2 |
Heavy Atom Molecular Weight | 496.298 | nRig | 36 |
Exact Molecular Weight | 528.2 | nRing | 7 |
Solubility: LogS | -5.003 | nHRing | 5 |
Solubility: LogP | 2.218 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 10 | APOL | 76.1174 |
nHD | 0 | BPOL | 45.9906 |
QED | 0.321 |
Synth | 6.199 |
Natural Product Likeliness | 3.451 |
NR-PPAR-gamma | 0.199 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.996 |
Pgp-sub | 0.001 |
HIA | 0.036 |
CACO-2 | -5.36 |
MDCK | 0.0000238 |
BBB | 0.347 |
PPB | 0.7507 |
VDSS | 1.224 |
FU | 0.246643 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.457 |
CYP2c9-inh | 0.051 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.61 |
CYP3a4-sub | 0.548 |
CL | 7.612 |
T12 | 0.715 |
hERG | 0.022 |
Ames | 0.198 |
ROA | 0.975 |
SkinSen | 0.145 |
Carcinogencity | 0.137 |
EI | 0.321 |
Respiratory | 0.943 |
NR-Aromatase | 0.265 |
Antiviral | Yes |
Prediction | 0.828935 |