Chemoinformaics analysis of Apigenin 7-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 -3.964 nHRing 2
Solubility: LogP 1.337 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 0.573
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.95
HIA 0.52
CACO-2 -6.106
MDCK 0.0000112
BBB 0.029
PPB 0.917403
VDSS 0.825
FU 0.0844898
CYP1A2-inh 0.383
CYP1A2-sub 0.055
CYP2c19-inh 0.034
CYP2c19-sub 0.059
CYP2c9-inh 0.038
CYP2c9-sub 0.494
CYP2d6-inh 0.192
CYP2d6-sub 0.262
CYP3a4-inh 0.074
CYP3a4-sub 0.036
CL 2.901
T12 0.648
hERG 0.237
Ames 0.716
ROA 0.022
SkinSen 0.75
Carcinogencity 0.484
EI 0.155
Respiratory 0.041
NR-Aromatase 0.887
Antiviral Yes
Prediction 0.881829