Chemoinformaics analysis of Galanal A
Molecular Weight | 318.457 | nRot | 2 |
Heavy Atom Molecular Weight | 288.217 | nRig | 19 |
Exact Molecular Weight | 318.219 | nRing | 3 |
Solubility: LogS | -4.317 | nHRing | 0 |
Solubility: LogP | 2.819 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.8098 |
nHD | 1 | BPOL | 31.8322 |
QED | 0.79 |
Synth | 4.703 |
Natural Product Likeliness | 3.275 |
NR-PPAR-gamma | 0.904 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.039 |
Pgp-sub | 0 |
HIA | 0.039 |
CACO-2 | -4.769 |
MDCK | 0.0000215 |
BBB | 0.984 |
PPB | 0.572363 |
VDSS | 1.381 |
FU | 0.334042 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.298 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.753 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.706 |
CYP2d6-inh | 0.141 |
CYP2d6-sub | 0.457 |
CYP3a4-inh | 0.747 |
CYP3a4-sub | 0.222 |
CL | 8.115 |
T12 | 0.153 |
hERG | 0.018 |
Ames | 0.11 |
ROA | 0.045 |
SkinSen | 0.939 |
Carcinogencity | 0.093 |
EI | 0.865 |
Respiratory | 0.977 |
NR-Aromatase | 0.563 |
Antiviral | No |
Prediction | 0.552697 |