Chemoinformaics analysis of Kaempferol 3,5-dimethyl ether


Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.62 nHRing 1
Solubility: LogP 2.949 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
QED 0.772
Synth 2.313
Natural Product Likeliness 1.367
NR-PPAR-gamma 0.901
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.086
Pgp-sub 0.028
HIA 0.011
CACO-2 -4.721
MDCK 0.0000147
BBB 0.015
PPB 0.931013
VDSS 0.807
FU 0.0899018
CYP1A2-inh 0.964
CYP1A2-sub 0.916
CYP2c19-inh 0.843
CYP2c19-sub 0.066
CYP2c9-inh 0.759
CYP2c9-sub 0.951
CYP2d6-inh 0.754
CYP2d6-sub 0.864
CYP3a4-inh 0.812
CYP3a4-sub 0.173
CL 7.451
T12 0.892
hERG 0.029
Ames 0.566
ROA 0.095
SkinSen 0.274
Carcinogencity 0.12
EI 0.907
Respiratory 0.15
NR-Aromatase 0.901
Antiviral Yes
Prediction 0.778101