Chemoinformaics analysis of Orcinol gentiobioside
Molecular Weight | 448.421 | nRot | 6 |
Heavy Atom Molecular Weight | 420.197 | nRig | 13 |
Exact Molecular Weight | 448.158 | nRing | 3 |
Solubility: LogS | -4.342 | nHRing | 2 |
Solubility: LogP | 4.425 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 60.0242 |
nHD | 8 | BPOL | 35.0338 |
QED | 0.62 |
Synth | 5.54 |
Natural Product Likeliness | 3.028 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.007 |
HIA | 0.014 |
CACO-2 | -4.537 |
MDCK | 0.0000172 |
BBB | 0.63 |
PPB | 0.922937 |
VDSS | 1.319 |
FU | 0.0879606 |
CYP1A2-inh | 0.139 |
CYP1A2-sub | 0.73 |
CYP2c19-inh | 0.129 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.278 |
CYP2c9-sub | 0.845 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.755 |
CYP3a4-inh | 0.1 |
CYP3a4-sub | 0.348 |
CL | 14.642 |
T12 | 0.074 |
hERG | 0.011 |
Ames | 0.02 |
ROA | 0.751 |
SkinSen | 0.041 |
Carcinogencity | 0.036 |
EI | 0.065 |
Respiratory | 0.869 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.593157 |