Chemoinformaics analysis of quercitin-3-rhamnoside


Molecular Weight 312.413 nRot 1
Heavy Atom Molecular Weight 288.221 nRig 1
Exact Molecular Weight 312.184 nRing 5
Solubility: LogS -7.552 nHRing 4
Solubility: LogP 11.452 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 51.537
nHD 1 BPOL 28.663
QED 0.114
Synth 2.43
Natural Product Likeliness 0.314
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.195
MDCK 0.00000477
BBB 0.018
PPB 0.980393
VDSS 3.808
FU 0.0113409
CYP1A2-inh 0.058
CYP1A2-sub 0.16
CYP2c19-inh 0.136
CYP2c19-sub 0.061
CYP2c9-inh 0.047
CYP2c9-sub 0.955
CYP2d6-inh 0.18
CYP2d6-sub 0.032
CYP3a4-inh 0.242
CYP3a4-sub 0.027
CL 4.653
T12 0.015
hERG 0.644
Ames 0.007
ROA 0.012
SkinSen 0.973
Carcinogencity 0.019
EI 0.906
Respiratory 0.659
NR-Aromatase 0.131
Antiviral No
Prediction 0.643959