Chemoinformaics analysis of SODIUM;(19E,21E,23E,25E,27E,29E,31E)-33-(4-AMINO-3,5-DIHYDROXY-6-METHYLOXAN-2-YL)OXY-1,3,4,9,11,17,37-HEPTAHYDROXY-15,16,18-TRIMETHYL-7,13-DIOXO-14,39-DIOXABICYCLO[33.3.1]NONATRIACONTA-19,21,23,25,27,29,31-HEPTAENE-36-CARBOXYLATE
Molecular Weight | 944.057 | nRot | 3 |
Heavy Atom Molecular Weight | 873.497 | nRig | 49 |
Exact Molecular Weight | 943.454 | nRing | 3 |
Solubility: LogS | -0.913 | nHRing | 3 |
Solubility: LogP | -0.613 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 136 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 47 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 164.01 |
nHD | 10 | BPOL | 80.0705 |
QED | 0.161 |
Synth | 7.628 |
Natural Product Likeliness | 1.671 |
NR-PPAR-gamma | 0.039 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.999 |
HIA | 0.995 |
CACO-2 | -5.803 |
MDCK | 0.0000747 |
BBB | 0.289 |
PPB | 0.574409 |
VDSS | 0.327 |
FU | 0.0641563 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.005 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.219 |
CL | 1.377 |
T12 | 0.409 |
hERG | 0.163 |
Ames | 0.346 |
ROA | 0.081 |
SkinSen | 0.864 |
Carcinogencity | 0.173 |
EI | 0.002 |
Respiratory | 0.416 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.578358 |