Chemoinformaics analysis of (z,z)-Geranyl linalool
Molecular Weight | 290.491 | nRot | 9 |
Heavy Atom Molecular Weight | 256.219 | nRig | 4 |
Exact Molecular Weight | 290.261 | nRing | 0 |
Solubility: LogS | -4.225 | nHRing | 0 |
Solubility: LogP | 5.638 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 56.873 |
nHD | 1 | BPOL | 34.109 |
QED | 0.507 |
Synth | 3.69 |
Natural Product Likeliness | 2.394 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.003 |
HIA | 0.016 |
CACO-2 | -4.63 |
MDCK | 0.0000188 |
BBB | 0.204 |
PPB | 0.99614 |
VDSS | 3.609 |
FU | 0.0299975 |
CYP1A2-inh | 0.506 |
CYP1A2-sub | 0.282 |
CYP2c19-inh | 0.609 |
CYP2c19-sub | 0.84 |
CYP2c9-inh | 0.526 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.694 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.798 |
CYP3a4-sub | 0.248 |
CL | 13.142 |
T12 | 0.857 |
hERG | 0.042 |
Ames | 0.007 |
ROA | 0.005 |
SkinSen | 0.948 |
Carcinogencity | 0.114 |
EI | 0.864 |
Respiratory | 0.026 |
NR-Aromatase | 0.012 |
Antiviral | Yes |
Prediction | 0.555613 |