Chemoinformaics analysis of BAICALEIN-7-O-BETA-D-GLUCOSIDE


Molecular Weight 432.381 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -3.276 nHRing 2
Solubility: LogP 0.634 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 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 10 No. of Arom Bond 17
nHA 10 APOL 56.4259
nHD 6 BPOL 26.1401
QED 0.31
Synth 3.823
Natural Product Likeliness 1.925
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.008
Pgp-sub 0.486
HIA 0.832
CACO-2 -5.974
MDCK 0.0000283
BBB 0.103
PPB 0.821753
VDSS 0.945
FU 0.127162
CYP1A2-inh 0.045
CYP1A2-sub 0.046
CYP2c19-inh 0.01
CYP2c19-sub 0.072
CYP2c9-inh 0.007
CYP2c9-sub 0.19
CYP2d6-inh 0.011
CYP2d6-sub 0.167
CYP3a4-inh 0.009
CYP3a4-sub 0.027
CL 1.469
T12 0.615
hERG 0.049
Ames 0.617
ROA 0.074
SkinSen 0.219
Carcinogencity 0.519
EI 0.012
Respiratory 0.042
NR-Aromatase 0.892
Antiviral Yes
Prediction 0.923299