Chemoinformaics analysis of Davana ether
Molecular Weight | 234.339 | nRot | 2 |
Heavy Atom Molecular Weight | 212.163 | nRig | 12 |
Exact Molecular Weight | 234.162 | nRing | 2 |
Solubility: LogS | -3.281 | nHRing | 2 |
Solubility: LogP | 3.381 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | 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 | 41.3234 |
nHD | 0 | BPOL | 25.5426 |
QED | 0.677 |
Synth | 4.668 |
Natural Product Likeliness | 2.682 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.068 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.458 |
MDCK | 0.0000262 |
BBB | 0.11 |
PPB | 0.975353 |
VDSS | 2.106 |
FU | 0.0224129 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.63 |
CYP2c19-inh | 0.624 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.196 |
CYP2c9-sub | 0.189 |
CYP2d6-inh | 0.658 |
CYP2d6-sub | 0.512 |
CYP3a4-inh | 0.891 |
CYP3a4-sub | 0.707 |
CL | 6.06 |
T12 | 0.356 |
hERG | 0.373 |
Ames | 0.007 |
ROA | 0.17 |
SkinSen | 0.947 |
Carcinogencity | 0.682 |
EI | 0.027 |
Respiratory | 0.955 |
NR-Aromatase | 0.051 |
Antiviral | Yes |
Prediction | 0.881164 |