Chemoinformaics analysis of Kaempferol 4-O-glucoside


Molecular Weight 448.38 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 448.101 nRing 4
Solubility: LogS -3.679 nHRing 2
Solubility: LogP 0.582 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 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 57.2279
nHD 7 BPOL 26.1401
QED 0.279
Synth 3.871
Natural Product Likeliness 1.974
NR-PPAR-gamma 0.783
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0.465
HIA 0.596
CACO-2 -6.205
MDCK 0.00000813
BBB 0.025
PPB 0.918336
VDSS 0.884
FU 0.0881054
CYP1A2-inh 0.207
CYP1A2-sub 0.035
CYP2c19-inh 0.027
CYP2c19-sub 0.051
CYP2c9-inh 0.043
CYP2c9-sub 0.196
CYP2d6-inh 0.321
CYP2d6-sub 0.161
CYP3a4-inh 0.106
CYP3a4-sub 0.017
CL 2.832
T12 0.889
hERG 0.136
Ames 0.814
ROA 0.04
SkinSen 0.273
Carcinogencity 0.253
EI 0.089
Respiratory 0.032
NR-Aromatase 0.937
Antiviral Yes
Prediction 0.955567