Chemoinformaics analysis of Letestuianin B
Molecular Weight | 370.401 | nRot | 9 |
Heavy Atom Molecular Weight | 348.225 | nRig | 15 |
Exact Molecular Weight | 370.142 | nRing | 2 |
Solubility: LogS | -3.567 | nHRing | 0 |
Solubility: LogP | 2.354 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 54.5514 |
nHD | 2 | BPOL | 27.2786 |
QED | 0.52 |
Synth | 2.373 |
Natural Product Likeliness | 1.102 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.085 |
Pgp-sub | 0.205 |
HIA | 0.046 |
CACO-2 | -4.919 |
MDCK | 0.000018 |
BBB | 0.045 |
PPB | 0.983416 |
VDSS | 0.395 |
FU | 0.0107653 |
CYP1A2-inh | 0.773 |
CYP1A2-sub | 0.911 |
CYP2c19-inh | 0.611 |
CYP2c19-sub | 0.134 |
CYP2c9-inh | 0.809 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.322 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.753 |
CYP3a4-sub | 0.392 |
CL | 14.771 |
T12 | 0.956 |
hERG | 0.102 |
Ames | 0.358 |
ROA | 0.629 |
SkinSen | 0.931 |
Carcinogencity | 0.652 |
EI | 0.738 |
Respiratory | 0.903 |
NR-Aromatase | 0.177 |
Antiviral | No |
Prediction | 0.806148 |