Chemoinformaics analysis of Lignoceric-Acid-Ester
Molecular Weight | 382.673 | nRot | 22 |
Heavy Atom Molecular Weight | 332.273 | nRig | 1 |
Exact Molecular Weight | 382.381 | nRing | 0 |
Solubility: LogS | -7.346 | nHRing | 0 |
Solubility: LogP | 10.468 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 76.6936 |
nHD | 0 | BPOL | 52.7644 |
QED | 0.138 |
Synth | 1.76 |
Natural Product Likeliness | 0.178 |
NR-PPAR-gamma | 0.09 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -5.103 |
MDCK | 0.0000067 |
BBB | 0.033 |
PPB | 0.97063 |
VDSS | 3.814 |
FU | 0.0109544 |
CYP1A2-inh | 0.08 |
CYP1A2-sub | 0.161 |
CYP2c19-inh | 0.18 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.211 |
CYP2d6-sub | 0.024 |
CYP3a4-inh | 0.229 |
CYP3a4-sub | 0.025 |
CL | 4.59 |
T12 | 0.067 |
hERG | 0.526 |
Ames | 0.006 |
ROA | 0.012 |
SkinSen | 0.972 |
Carcinogencity | 0.03 |
EI | 0.911 |
Respiratory | 0.81 |
NR-Aromatase | 0.055 |
Antiviral | No |
Prediction | 0.57858 |