Chemoinformaics analysis of D-alanine, N-propargyloxycarbonyl-, isohexyl ester
Molecular Weight | 255.314 | nRot | 7 |
Heavy Atom Molecular Weight | 234.146 | nRig | 3 |
Exact Molecular Weight | 255.147 | nRing | 0 |
Solubility: LogS | -2.603 | nHRing | 0 |
Solubility: LogP | 2.446 | No. of Aliphatic Rings | 0 |
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 | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 40.0207 |
nHD | 1 | BPOL | 26.8453 |
QED | 0.427 |
Synth | 2.919 |
Natural Product Likeliness | -0.497 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.399 |
MDCK | 0.000100679 |
BBB | 0.991 |
PPB | 0.855434 |
VDSS | 0.986 |
FU | 0.097982 |
CYP1A2-inh | 0.955 |
CYP1A2-sub | 0.397 |
CYP2c19-inh | 0.692 |
CYP2c19-sub | 0.652 |
CYP2c9-inh | 0.344 |
CYP2c9-sub | 0.249 |
CYP2d6-inh | 0.09 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.407 |
CYP3a4-sub | 0.272 |
CL | 6.423 |
T12 | 0.677 |
hERG | 0.051 |
Ames | 0.04 |
ROA | 0.054 |
SkinSen | 0.342 |
Carcinogencity | 0.121 |
EI | 0.189 |
Respiratory | 0.463 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.734358 |