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