Chemoinformaics analysis of AURANTIOBTUSIN-BETA-D-GLUCOSIDE
Molecular Weight | 492.433 | nRot | 5 |
Heavy Atom Molecular Weight | 468.241 | nRig | 24 |
Exact Molecular Weight | 492.127 | nRing | 4 |
Solubility: LogS | -2.903 | nHRing | 1 |
Solubility: LogP | 1.023 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 64.037 |
nHD | 6 | BPOL | 32.757 |
QED | 0.265 |
Synth | 4.135 |
Natural Product Likeliness | 2.027 |
NR-PPAR-gamma | 0.893 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.56 |
Pgp-sub | 0.979 |
HIA | 0.858 |
CACO-2 | -6.256 |
MDCK | 0.0000143 |
BBB | 0.038 |
PPB | 0.795157 |
VDSS | 0.619 |
FU | 0.108268 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.263 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.134 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.107 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.146 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.129 |
CL | 6.286 |
T12 | 0.202 |
hERG | 0.028 |
Ames | 0.843 |
ROA | 0.072 |
SkinSen | 0.032 |
Carcinogencity | 0.218 |
EI | 0.013 |
Respiratory | 0.036 |
NR-Aromatase | 0.636 |
Antiviral | Yes |
Prediction | 0.943699 |