Chemoinformaics analysis of ISOLIMOCITROL-3-BETA-D-GLUCOSIDE
Molecular Weight | 538.458 | nRot | 7 |
Heavy Atom Molecular Weight | 512.25 | nRig | 24 |
Exact Molecular Weight | 538.132 | nRing | 4 |
Solubility: LogS | -3.474 | nHRing | 2 |
Solubility: LogP | -0.148 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 14 | No. of Arom Bond | 17 |
nHA | 14 | APOL | 68.6446 |
nHD | 7 | BPOL | 37.3674 |
QED | 0.207 |
Synth | 4.187 |
Natural Product Likeliness | 1.998 |
NR-PPAR-gamma | 0.896 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.766 |
Pgp-sub | 0.976 |
HIA | 0.67 |
CACO-2 | -6.04 |
MDCK | 0.0000267 |
BBB | 0.039 |
PPB | 0.729271 |
VDSS | 1.03 |
FU | 0.305936 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.122 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.319 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.024 |
CL | 3.418 |
T12 | 0.781 |
hERG | 0.049 |
Ames | 0.736 |
ROA | 0.13 |
SkinSen | 0.045 |
Carcinogencity | 0.032 |
EI | 0.012 |
Respiratory | 0.018 |
NR-Aromatase | 0.82 |
Antiviral | Yes |
Prediction | 0.851605 |