Chemoinformaics analysis of KAEMPFERIDE 7-GLUCOSIDE


Molecular Weight 462.407 nRot 5
Heavy Atom Molecular Weight 440.231 nRig 24
Exact Molecular Weight 462.116 nRing 4
Solubility: LogS -3.902 nHRing 2
Solubility: LogP 0.924 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 60.2314
nHD 6 BPOL 29.8826
QED 0.302
Synth 3.822
Natural Product Likeliness 1.846
NR-PPAR-gamma 0.953
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.018
Pgp-sub 0.741
HIA 0.654
CACO-2 -6.028
MDCK 0.0000219
BBB 0.07
PPB 0.819629
VDSS 1.046
FU 0.110676
CYP1A2-inh 0.072
CYP1A2-sub 0.083
CYP2c19-inh 0.019
CYP2c19-sub 0.065
CYP2c9-inh 0.02
CYP2c9-sub 0.418
CYP2d6-inh 0.127
CYP2d6-sub 0.244
CYP3a4-inh 0.086
CYP3a4-sub 0.03
CL 1.9
T12 0.409
hERG 0.015
Ames 0.782
ROA 0.033
SkinSen 0.039
Carcinogencity 0.488
EI 0.011
Respiratory 0.031
NR-Aromatase 0.94
Antiviral Yes
Prediction 0.962438