Chemoinformaics analysis of Smiglycerol
Molecular Weight | 384.384 | nRot | 8 |
Heavy Atom Molecular Weight | 364.224 | nRig | 16 |
Exact Molecular Weight | 384.121 | nRing | 2 |
Solubility: LogS | -3.018 | nHRing | 0 |
Solubility: LogP | 3.095 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 54.0199 |
nHD | 3 | BPOL | 25.2721 |
QED | 0.473 |
Synth | 2.882 |
Natural Product Likeliness | 0.911 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.006 |
HIA | 0.382 |
CACO-2 | -4.992 |
MDCK | 0.0000169 |
BBB | 0.447 |
PPB | 0.977178 |
VDSS | 0.307 |
FU | 0.0174672 |
CYP1A2-inh | 0.677 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.781 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.838 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.301 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.633 |
CYP3a4-sub | 0.239 |
CL | 11.654 |
T12 | 0.954 |
hERG | 0.239 |
Ames | 0.151 |
ROA | 0.515 |
SkinSen | 0.963 |
Carcinogencity | 0.483 |
EI | 0.044 |
Respiratory | 0.049 |
NR-Aromatase | 0.699 |
Antiviral | No |
Prediction | 0.705463 |