Chemoinformaics analysis of Trans-Linalol-Oxide
Molecular Weight | 170.252 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 7 |
Exact Molecular Weight | 170.131 | nRing | 1 |
Solubility: LogS | -1.097 | nHRing | 1 |
Solubility: LogP | 1.654 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 30.3063 |
nHD | 1 | BPOL | 19.7937 |
QED | 0.609 |
Synth | 3.978 |
Natural Product Likeliness | 3.295 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.009 |
CACO-2 | -4.274 |
MDCK | 0.0000228 |
BBB | 0.99 |
PPB | 0.544377 |
VDSS | 1.33 |
FU | 0.437083 |
CYP1A2-inh | 0.027 |
CYP1A2-sub | 0.482 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.353 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.554 |
CYP3a4-inh | 0.105 |
CYP3a4-sub | 0.375 |
CL | 8.967 |
T12 | 0.607 |
hERG | 0.011 |
Ames | 0.026 |
ROA | 0.073 |
SkinSen | 0.091 |
Carcinogencity | 0.176 |
EI | 0.646 |
Respiratory | 0.707 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.945817 |