Chemoinformaics analysis of Obtusifolin 2-glucoside
Molecular Weight | 446.408 | nRot | 4 |
Heavy Atom Molecular Weight | 424.232 | nRig | 24 |
Exact Molecular Weight | 446.121 | nRing | 4 |
Solubility: LogS | -4.476 | nHRing | 1 |
Solubility: LogP | 1.706 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 59.4294 |
nHD | 5 | BPOL | 29.0146 |
QED | 0.358 |
Synth | 3.893 |
Natural Product Likeliness | 1.858 |
NR-PPAR-gamma | 0.657 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.823 |
Pgp-sub | 0.144 |
HIA | 0.663 |
CACO-2 | -5.841 |
MDCK | 0.0000139 |
BBB | 0.133 |
PPB | 0.907419 |
VDSS | 0.637 |
FU | 0.0375629 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.151 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.127 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.117 |
CL | 5.019 |
T12 | 0.173 |
hERG | 0.099 |
Ames | 0.895 |
ROA | 0.09 |
SkinSen | 0.096 |
Carcinogencity | 0.628 |
EI | 0.302 |
Respiratory | 0.026 |
NR-Aromatase | 0.357 |
Antiviral | Yes |
Prediction | 0.929505 |