Chemoinformaics analysis of  Quinovic-Acid-3-O-Alpha-L-Rhamnoside


Molecular Weight 632.835 nRot 4
Heavy Atom Molecular Weight 576.387 nRig 34
Exact Molecular Weight 632.392 nRing 6
Solubility: LogS -3.868 nHRing 1
Solubility: LogP 4.102 No. of Aliphatic Rings 6
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 101 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 7 APOL 104.678
nHD 5 BPOL 61.3876
QED 0.213
Synth 5.385
Natural Product Likeliness 2.925
NR-PPAR-gamma 0.95
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.596
CACO-2 -5.923
MDCK 0.0000241
BBB 0.164
PPB 0.982375
VDSS 0.489
FU 0.0251302
CYP1A2-inh 0
CYP1A2-sub 0.508
CYP2c19-inh 0.002
CYP2c19-sub 0.904
CYP2c9-inh 0.012
CYP2c9-sub 0.593
CYP2d6-inh 0
CYP2d6-sub 0.108
CYP3a4-inh 0.032
CYP3a4-sub 0.094
CL 0.611
T12 0.021
hERG 0
Ames 0.052
ROA 0.322
SkinSen 0.002
Carcinogencity 0.024
EI 0.006
Respiratory 0.955
NR-Aromatase 0.87
Antiviral Yes
Prediction 0.79565