Chemoinformaics analysis of Trans-Epoxy-Linalyl-Acetate
Molecular Weight | 212.289 | nRot | 5 |
Heavy Atom Molecular Weight | 192.129 | nRig | 5 |
Exact Molecular Weight | 212.141 | nRing | 1 |
Solubility: LogS | -1.748 | nHRing | 1 |
Solubility: LogP | 2.146 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 35.7819 |
nHD | 0 | BPOL | 24.4041 |
QED | 0.399 |
Synth | 3.918 |
Natural Product Likeliness | 2.71 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.054 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.505 |
MDCK | 0.0000242 |
BBB | 0.971 |
PPB | 0.552973 |
VDSS | 1.289 |
FU | 0.525834 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.22 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.1 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.315 |
CYP3a4-inh | 0.251 |
CYP3a4-sub | 0.382 |
CL | 4.249 |
T12 | 0.504 |
hERG | 0.012 |
Ames | 0.029 |
ROA | 0.022 |
SkinSen | 0.395 |
Carcinogencity | 0.428 |
EI | 0.548 |
Respiratory | 0.527 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.626437 |