Chemoinformaics analysis of Lettucenin A
Molecular Weight | 240.258 | nRot | 1 |
Heavy Atom Molecular Weight | 228.162 | nRig | 18 |
Exact Molecular Weight | 240.079 | nRing | 3 |
Solubility: LogS | -5.155 | nHRing | 1 |
Solubility: LogP | 2.532 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 35.4575 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.72 |
Synth | 3.199 |
Natural Product Likeliness | 1.018 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.793 |
Pgp-sub | 0.024 |
HIA | 0.005 |
CACO-2 | -4.82 |
MDCK | 0.000022 |
BBB | 0.05 |
PPB | 0.905214 |
VDSS | 1.589 |
FU | 0.0393521 |
CYP1A2-inh | 0.957 |
CYP1A2-sub | 0.335 |
CYP2c19-inh | 0.557 |
CYP2c19-sub | 0.138 |
CYP2c9-inh | 0.468 |
CYP2c9-sub | 0.768 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.701 |
CYP3a4-inh | 0.467 |
CYP3a4-sub | 0.142 |
CL | 1.411 |
T12 | 0.108 |
hERG | 0.012 |
Ames | 0.47 |
ROA | 0.2 |
SkinSen | 0.709 |
Carcinogencity | 0.867 |
EI | 0.102 |
Respiratory | 0.825 |
NR-Aromatase | 0.895 |
Antiviral | Yes |
Prediction | 0.705888 |