Chemoinformaics analysis of 6,8-DI-C-BETA-D-ARABINOPYRANOSYL-APIGENIN


Molecular Weight 534.47 nRot 3
Heavy Atom Molecular Weight 508.262 nRig 30
Exact Molecular Weight 534.137 nRing 5
Solubility: LogS -3.264 nHRing 3
Solubility: LogP -0.411 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 13 APOL 69.5126
nHD 9 BPOL 32.1594
QED 0.194
Synth 4.717
Natural Product Likeliness 1.547
NR-PPAR-gamma 0.958
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.969
HIA 0.968
CACO-2 -6.283
MDCK 0.0000129
BBB 0.125
PPB 0.783345
VDSS 0.934
FU 0.148219
CYP1A2-inh 0.007
CYP1A2-sub 0.022
CYP2c19-inh 0.005
CYP2c19-sub 0.057
CYP2c9-inh 0.001
CYP2c9-sub 0.394
CYP2d6-inh 0.001
CYP2d6-sub 0.136
CYP3a4-inh 0.005
CYP3a4-sub 0.004
CL 1.072
T12 0.178
hERG 0.03
Ames 0.773
ROA 0.194
SkinSen 0.074
Carcinogencity 0.061
EI 0.007
Respiratory 0.014
NR-Aromatase 0.956
Antiviral Yes
Prediction 0.947994