Chemoinformaics analysis of KAEMPFEROL-3-O-BETA-D-DIGLUCOPYRANOSIDE-7-O-BETA-D-GLUCOPYRANOSIDE


Molecular Weight 772.662 nRot 10
Heavy Atom Molecular Weight 732.342 nRig 36
Exact Molecular Weight 772.206 nRing 6
Solubility: LogS -1.959 nHRing 4
Solubility: LogP -2.423 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 54 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 21 No. of Arom Bond 17
nHA 21 APOL 98.6237
nHD 13 BPOL 53.1483
QED 0.092
Synth 5.32
Natural Product Likeliness 1.446
NR-PPAR-gamma 0.828
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.989
HIA 0.987
CACO-2 -6.419
MDCK 0.000232003
BBB 0.463
PPB 0.595054
VDSS 0.485
FU 0.276801
CYP1A2-inh 0.002
CYP1A2-sub 0.005
CYP2c19-inh 0.002
CYP2c19-sub 0.051
CYP2c9-inh 0
CYP2c9-sub 0.207
CYP2d6-inh 0.001
CYP2d6-sub 0.117
CYP3a4-inh 0.003
CYP3a4-sub 0
CL 1.141
T12 0.276
hERG 0.026
Ames 0.334
ROA 0.033
SkinSen 0.004
Carcinogencity 0.197
EI 0.004
Respiratory 0.002
NR-Aromatase 0.919
Antiviral Yes
Prediction 0.775969