Chemoinformaics analysis of Apigenin 5-O-beta-D-glucopyranoside


Molecular Weight 432.381 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -3.916 nHRing 2
Solubility: LogP 0.982 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 0.288
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.972
HIA 0.491
CACO-2 -6.153
MDCK 0.0000136
BBB 0.036
PPB 0.891001
VDSS 0.89
FU 0.137155
CYP1A2-inh 0.292
CYP1A2-sub 0.055
CYP2c19-inh 0.03
CYP2c19-sub 0.058
CYP2c9-inh 0.024
CYP2c9-sub 0.697
CYP2d6-inh 0.156
CYP2d6-sub 0.278
CYP3a4-inh 0.078
CYP3a4-sub 0.03
CL 4.041
T12 0.769
hERG 0.291
Ames 0.622
ROA 0.026
SkinSen 0.638
Carcinogencity 0.25
EI 0.133
Respiratory 0.033
NR-Aromatase 0.89
Antiviral Yes
Prediction 0.865735