Chemoinformaics analysis of Lavandulyl isobutanoate
Molecular Weight | 222.372 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 222.198 | nRing | 3 |
Solubility: LogS | -3.596 | nHRing | 0 |
Solubility: LogP | 3.87 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.664 |
Synth | 5.662 |
Natural Product Likeliness | 2.852 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.767 |
MDCK | 0.0000205 |
BBB | 0.786 |
PPB | 0.909942 |
VDSS | 1.14 |
FU | 0.12214 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.46 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.216 |
CYP2c9-sub | 0.258 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.622 |
CYP3a4-inh | 0.397 |
CYP3a4-sub | 0.222 |
CL | 10.356 |
T12 | 0.142 |
hERG | 0.014 |
Ames | 0.013 |
ROA | 0.208 |
SkinSen | 0.068 |
Carcinogencity | 0.021 |
EI | 0.653 |
Respiratory | 0.954 |
NR-Aromatase | 0.056 |
Antiviral | Yes |
Prediction | 0.835437 |