Chemoinformaics analysis of Trans-Linalyl-Oxide
Molecular Weight | 382.406 | nRot | 7 |
Heavy Atom Molecular Weight | 352.166 | nRig | 11 |
Exact Molecular Weight | 382.184 | nRing | 2 |
Solubility: LogS | -0.319 | nHRing | 2 |
Solubility: LogP | -2.192 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | 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 | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 54.7438 |
nHD | 7 | BPOL | 35.3042 |
QED | 0.239 |
Synth | 4.97 |
Natural Product Likeliness | 2.532 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.767 |
HIA | 0.963 |
CACO-2 | -5.964 |
MDCK | 0.00122234 |
BBB | 0.3 |
PPB | 0.148519 |
VDSS | 0.373 |
FU | 0.621535 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.243 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.122 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.014 |
CL | 1.722 |
T12 | 0.577 |
hERG | 0.04 |
Ames | 0.126 |
ROA | 0.031 |
SkinSen | 0.037 |
Carcinogencity | 0.015 |
EI | 0.007 |
Respiratory | 0.015 |
NR-Aromatase | 0.046 |
Antiviral | Yes |
Prediction | 0.829424 |