Chemoinformaics analysis of Lactuside A
Molecular Weight | 426.462 | nRot | 4 |
Heavy Atom Molecular Weight | 396.222 | nRig | 22 |
Exact Molecular Weight | 426.189 | nRing | 3 |
Solubility: LogS | -2.387 | nHRing | 2 |
Solubility: LogP | 0.583 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 62.2918 |
nHD | 4 | BPOL | 37.0402 |
QED | 0.268 |
Synth | 5.346 |
Natural Product Likeliness | 2.958 |
NR-PPAR-gamma | 0.464 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.99 |
HIA | 0.973 |
CACO-2 | -5.703 |
MDCK | 0.000107945 |
BBB | 0.18 |
PPB | 0.651503 |
VDSS | 1.095 |
FU | 0.255534 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.226 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.19 |
CL | 4.382 |
T12 | 0.614 |
hERG | 0.031 |
Ames | 0.318 |
ROA | 0.211 |
SkinSen | 0.214 |
Carcinogencity | 0.381 |
EI | 0.01 |
Respiratory | 0.566 |
NR-Aromatase | 0.091 |
Antiviral | Yes |
Prediction | 0.622187 |