Chemoinformaics analysis of Escholinine
Molecular Weight | 266.337 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 15 |
Exact Molecular Weight | 266.152 | nRing | 2 |
Solubility: LogS | -1.791 | nHRing | 1 |
Solubility: LogP | 1.06 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | 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 | 22 | 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 | 42.9274 |
nHD | 2 | BPOL | 24.6746 |
QED | 0.558 |
Synth | 4.731 |
Natural Product Likeliness | 3.233 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.015 |
HIA | 0.064 |
CACO-2 | -4.565 |
MDCK | 0.000137137 |
BBB | 0.447 |
PPB | 0.51893 |
VDSS | 1.058 |
FU | 0.438276 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.373 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.285 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.254 |
CL | 7.113 |
T12 | 0.475 |
hERG | 0.013 |
Ames | 0.023 |
ROA | 0.14 |
SkinSen | 0.085 |
Carcinogencity | 0.731 |
EI | 0.048 |
Respiratory | 0.346 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.904966 |