Chemoinformaics analysis of 14-Deoxylactucin
Molecular Weight | 260.289 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 16 |
Exact Molecular Weight | 260.105 | nRing | 3 |
Solubility: LogS | -3.422 | nHRing | 1 |
Solubility: LogP | 2.178 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 38.9267 |
nHD | 1 | BPOL | 19.5233 |
QED | 0.764 |
Synth | 4.027 |
Natural Product Likeliness | 1.703 |
NR-PPAR-gamma | 0.6 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.359 |
HIA | 0.022 |
CACO-2 | -4.868 |
MDCK | 0.00000652 |
BBB | 0.055 |
PPB | 0.918765 |
VDSS | 0.923 |
FU | 0.0533003 |
CYP1A2-inh | 0.358 |
CYP1A2-sub | 0.924 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.675 |
CYP2c9-inh | 0.167 |
CYP2c9-sub | 0.796 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.216 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.165 |
CL | 3.539 |
T12 | 0.426 |
hERG | 0.003 |
Ames | 0.112 |
ROA | 0.67 |
SkinSen | 0.502 |
Carcinogencity | 0.675 |
EI | 0.157 |
Respiratory | 0.572 |
NR-Aromatase | 0.937 |
Antiviral | Yes |
Prediction | 0.582926 |