Chemoinformaics analysis of Baicalein 7-O-Diglucoside


Molecular Weight 594.522 nRot 7
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -2.12 nHRing 3
Solubility: LogP -0.555 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 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 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 9 BPOL 39.6442
QED 0.133
Synth 4.636
Natural Product Likeliness 1.677
NR-PPAR-gamma 0.956
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.934
HIA 0.977
CACO-2 -6.305
MDCK 0.0000766
BBB 0.374
PPB 0.717555
VDSS 0.553
FU 0.230506
CYP1A2-inh 0.007
CYP1A2-sub 0.019
CYP2c19-inh 0.005
CYP2c19-sub 0.063
CYP2c9-inh 0
CYP2c9-sub 0.137
CYP2d6-inh 0.002
CYP2d6-sub 0.141
CYP3a4-inh 0.002
CYP3a4-sub 0.004
CL 1.163
T12 0.335
hERG 0.07
Ames 0.579
ROA 0.047
SkinSen 0.041
Carcinogencity 0.28
EI 0.005
Respiratory 0.014
NR-Aromatase 0.906
Antiviral Yes
Prediction 0.803929