Chemoinformaics analysis of APIGENIN-7-O-BETA-GLUCOSIDE


Molecular Weight 432.381 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -3.852 nHRing 2
Solubility: LogP 0.954 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 0.331
Synth 3.804
Natural Product Likeliness 1.934
NR-PPAR-gamma 0.885
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.869
HIA 0.794
CACO-2 -5.896
MDCK 0.0000324
BBB 0.107
PPB 0.882402
VDSS 0.907
FU 0.111584
CYP1A2-inh 0.082
CYP1A2-sub 0.049
CYP2c19-inh 0.022
CYP2c19-sub 0.06
CYP2c9-inh 0.012
CYP2c9-sub 0.515
CYP2d6-inh 0.039
CYP2d6-sub 0.259
CYP3a4-inh 0.041
CYP3a4-sub 0.035
CL 2.682
T12 0.415
hERG 0.045
Ames 0.693
ROA 0.035
SkinSen 0.117
Carcinogencity 0.782
EI 0.019
Respiratory 0.052
NR-Aromatase 0.921
Antiviral Yes
Prediction 0.881829