Chemoinformaics analysis of Retusin-8-O-Alpha-L-Arabinopyranoside
Molecular Weight | 416.382 | nRot | 4 |
Heavy Atom Molecular Weight | 396.222 | nRig | 24 |
Exact Molecular Weight | 416.111 | nRing | 4 |
Solubility: LogS | -4.169 | nHRing | 2 |
Solubility: LogP | 1.126 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 9 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 55.6239 |
nHD | 4 | BPOL | 27.8761 |
QED | 0.49 |
Synth | 3.68 |
Natural Product Likeliness | 1.444 |
NR-PPAR-gamma | 0.731 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.304 |
HIA | 0.253 |
CACO-2 | -5.858 |
MDCK | 0.0000116 |
BBB | 0.295 |
PPB | 0.845579 |
VDSS | 0.761 |
FU | 0.114311 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.126 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.674 |
CYP2d6-inh | 0.233 |
CYP2d6-sub | 0.572 |
CYP3a4-inh | 0.143 |
CYP3a4-sub | 0.069 |
CL | 3.616 |
T12 | 0.339 |
hERG | 0.058 |
Ames | 0.286 |
ROA | 0.095 |
SkinSen | 0.118 |
Carcinogencity | 0.831 |
EI | 0.017 |
Respiratory | 0.047 |
NR-Aromatase | 0.884 |
Antiviral | Yes |
Prediction | 0.919124 |