Chemoinformaics analysis of MESOINOSITOL-HEXAPHOSPHORIC-ACID-ESTER
Molecular Weight | 118.044 | nRot | 2 |
Heavy Atom Molecular Weight | 116.028 | nRig | 3 |
Exact Molecular Weight | 117.99 | nRing | 0 |
Solubility: LogS | 0.057 | nHRing | 0 |
Solubility: LogP | -0.996 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 10 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 2 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 10.3536 |
nHD | 2 | BPOL | 4.61041 |
QED | 0.348 |
Synth | 2.404 |
Natural Product Likeliness | 0.324 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.532 |
CACO-2 | -5.745 |
MDCK | 0.000488211 |
BBB | 0.1 |
PPB | 0.286243 |
VDSS | 0.269 |
FU | 0.504407 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.195 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.026 |
CL | 2.133 |
T12 | 0.862 |
hERG | 0.03 |
Ames | 0.032 |
ROA | 0.024 |
SkinSen | 0.656 |
Carcinogencity | 0.009 |
EI | 0.993 |
Respiratory | 0.165 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.915667 |