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 -1.603 nHRing 3
Solubility: LogP -0.331 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 0.19
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.015
Pgp-sub 0.998
HIA 0.983
CACO-2 -6.429
MDCK 0.00000994
BBB 0.1
PPB 0.758962
VDSS 0.699
FU 0.210339
CYP1A2-inh 0.023
CYP1A2-sub 0.009
CYP2c19-inh 0.009
CYP2c19-sub 0.056
CYP2c9-inh 0.001
CYP2c9-sub 0.219
CYP2d6-inh 0.002
CYP2d6-sub 0.112
CYP3a4-inh 0.006
CYP3a4-sub 0.002
CL 1.259
T12 0.64
hERG 0.283
Ames 0.782
ROA 0.051
SkinSen 0.321
Carcinogencity 0.037
EI 0.012
Respiratory 0.021
NR-Aromatase 0.911
Antiviral Yes
Prediction 0.807022