Chemoinformaics analysis of Chrysin 7-rutinoside


Molecular Weight 562.524 nRot 6
Heavy Atom Molecular Weight 532.284 nRig 30
Exact Molecular Weight 562.169 nRing 5
Solubility: LogS -3.658 nHRing 3
Solubility: LogP 0.42 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 13 APOL 75.5198
nHD 7 BPOL 39.6442
QED 0.196
Synth 4.522
Natural Product Likeliness 1.757
NR-PPAR-gamma 0.935
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.962
HIA 0.926
CACO-2 -5.947
MDCK 0.0000714
BBB 0.272
PPB 0.753885
VDSS 0.648
FU 0.156994
CYP1A2-inh 0.014
CYP1A2-sub 0.044
CYP2c19-inh 0.013
CYP2c19-sub 0.081
CYP2c9-inh 0.002
CYP2c9-sub 0.3
CYP2d6-inh 0.005
CYP2d6-sub 0.159
CYP3a4-inh 0.004
CYP3a4-sub 0.014
CL 1.246
T12 0.156
hERG 0.034
Ames 0.712
ROA 0.023
SkinSen 0.027
Carcinogencity 0.707
EI 0.009
Respiratory 0.033
NR-Aromatase 0.919
Antiviral Yes
Prediction 0.916049