Chemoinformaics analysis of glutinol acetate
Molecular Weight | 468.766 | nRot | 1 |
Heavy Atom Molecular Weight | 416.35 | nRig | 27 |
Exact Molecular Weight | 468.397 | nRing | 5 |
Solubility: LogS | -7.238 | nHRing | 0 |
Solubility: LogP | 7.995 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 89.7172 |
nHD | 0 | BPOL | 54.7708 |
QED | 0.284 |
Synth | 4.761 |
Natural Product Likeliness | 2.985 |
NR-PPAR-gamma | 0.258 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.086 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.855 |
MDCK | 0.00000709 |
BBB | 0.147 |
PPB | 0.954332 |
VDSS | 1.633 |
FU | 0.0200228 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.144 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.927 |
CYP2c9-inh | 0.166 |
CYP2c9-sub | 0.209 |
CYP2d6-inh | 0.413 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.49 |
CYP3a4-sub | 0.556 |
CL | 4.644 |
T12 | 0.012 |
hERG | 0.064 |
Ames | 0.005 |
ROA | 0.217 |
SkinSen | 0.769 |
Carcinogencity | 0.237 |
EI | 0.064 |
Respiratory | 0.878 |
NR-Aromatase | 0.45 |
Antiviral | No |
Prediction | 0.675563 |