Chemoinformaics analysis of Kaempferide 3,7-diglucoside


Molecular Weight 624.548 nRot 8
Heavy Atom Molecular Weight 592.292 nRig 30
Exact Molecular Weight 624.169 nRing 5
Solubility: LogS -3.944 nHRing 3
Solubility: LogP -0.553 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 80.9294
nHD 9 BPOL 43.3866
QED 0.126
Synth 4.617
Natural Product Likeliness 1.43
NR-PPAR-gamma 0.498
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.974
HIA 0.752
CACO-2 -6.345
MDCK 0.0000605
BBB 0.294
PPB 0.685153
VDSS 0.59
FU 0.197192
CYP1A2-inh 0.023
CYP1A2-sub 0.038
CYP2c19-inh 0.008
CYP2c19-sub 0.092
CYP2c9-inh 0.001
CYP2c9-sub 0.273
CYP2d6-inh 0.021
CYP2d6-sub 0.173
CYP3a4-inh 0.012
CYP3a4-sub 0.007
CL 0.974
T12 0.341
hERG 0.154
Ames 0.718
ROA 0.014
SkinSen 0.024
Carcinogencity 0.263
EI 0.01
Respiratory 0.007
NR-Aromatase 0.813
Antiviral Yes
Prediction 0.807291