Chemoinformaics analysis of Apigenin-6,8-Di-C-Glucoside


Molecular Weight 594.522 nRot 5
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -2.522 nHRing 3
Solubility: LogP -1.094 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 11 BPOL 36.1722
QED 0.147
Synth 4.818
Natural Product Likeliness 1.514
NR-PPAR-gamma 0.928
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.937
HIA 0.99
CACO-2 -6.347
MDCK 0.0000859
BBB 0.292
PPB 0.735894
VDSS 0.886
FU 0.193632
CYP1A2-inh 0.004
CYP1A2-sub 0.012
CYP2c19-inh 0.003
CYP2c19-sub 0.057
CYP2c9-inh 0
CYP2c9-sub 0.324
CYP2d6-inh 0
CYP2d6-sub 0.128
CYP3a4-inh 0.003
CYP3a4-sub 0.002
CL 1.146
T12 0.304
hERG 0.032
Ames 0.591
ROA 0.222
SkinSen 0.033
Carcinogencity 0.029
EI 0.003
Respiratory 0.011
NR-Aromatase 0.955
Antiviral Yes
Prediction 0.807022