Chemoinformaics analysis of Galanganol B
Molecular Weight | 675.995 | nRot | 27 |
Heavy Atom Molecular Weight | 610.475 | nRig | 11 |
Exact Molecular Weight | 675.486 | nRing | 3 |
Solubility: LogS | -3.854 | nHRing | 1 |
Solubility: LogP | 4.131 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 65 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 43 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 120.262 |
nHD | 1 | BPOL | 72.7225 |
QED | 0.572 |
Synth | 3.699 |
Natural Product Likeliness | 1.159 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.678 |
MDCK | 0.0000143 |
BBB | 0.034 |
PPB | 0.935797 |
VDSS | 3.694 |
FU | 0.0710732 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.875 |
CYP2c19-inh | 0.839 |
CYP2c19-sub | 0.787 |
CYP2c9-inh | 0.768 |
CYP2c9-sub | 0.541 |
CYP2d6-inh | 0.973 |
CYP2d6-sub | 0.468 |
CYP3a4-inh | 0.719 |
CYP3a4-sub | 0.318 |
CL | 4.129 |
T12 | 0.746 |
hERG | 0.055 |
Ames | 0.005 |
ROA | 0.032 |
SkinSen | 0.951 |
Carcinogencity | 0.739 |
EI | 0.171 |
Respiratory | 0.825 |
NR-Aromatase | 0.341 |
Antiviral | Yes |
Prediction | 0.711528 |