Chemoinformaics analysis of KAEMPFEROL-3-O-BETA-D-GLUCOSIDE


Molecular Weight 447.372 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 447.093 nRing 4
Solubility: LogS -3.878 nHRing 2
Solubility: LogP -0.02 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 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 19 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 56.5611
nHD 6 BPOL 26.0049
QED 0.279
Synth 3.884
Natural Product Likeliness 2.073
NR-PPAR-gamma 0.905
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.514
HIA 0.627
CACO-2 -6.105
MDCK 0.0000144
BBB 0.074
PPB 0.878203
VDSS 0.946
FU 0.146637
CYP1A2-inh 0.07
CYP1A2-sub 0.037
CYP2c19-inh 0.016
CYP2c19-sub 0.053
CYP2c9-inh 0.012
CYP2c9-sub 0.621
CYP2d6-inh 0.082
CYP2d6-sub 0.187
CYP3a4-inh 0.062
CYP3a4-sub 0.018
CL 3.554
T12 0.725
hERG 0.024
Ames 0.775
ROA 0.111
SkinSen 0.057
Carcinogencity 0.095
EI 0.015
Respiratory 0.024
NR-Aromatase 0.938
Antiviral Yes
Prediction 0.881752