Chemoinformaics analysis of APIGENIN-5-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 -3.804 nHRing 2
Solubility: LogP 0.341 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 3.839
Natural Product Likeliness 2.008
NR-PPAR-gamma 0.757
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.902
HIA 0.786
CACO-2 -6.024
MDCK 0.0000492
BBB 0.199
PPB 0.854913
VDSS 0.948
FU 0.19638
CYP1A2-inh 0.069
CYP1A2-sub 0.049
CYP2c19-inh 0.022
CYP2c19-sub 0.06
CYP2c9-inh 0.008
CYP2c9-sub 0.717
CYP2d6-inh 0.033
CYP2d6-sub 0.28
CYP3a4-inh 0.035
CYP3a4-sub 0.03
CL 3.54
T12 0.531
hERG 0.07
Ames 0.6
ROA 0.039
SkinSen 0.082
Carcinogencity 0.515
EI 0.017
Respiratory 0.036
NR-Aromatase 0.926
Antiviral Yes
Prediction 0.865735