Chemoinformaics analysis of Kaempferide 3-rhamnoside


Molecular Weight 446.408 nRot 4
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 446.121 nRing 4
Solubility: LogS -4.176 nHRing 2
Solubility: LogP 2.104 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 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 10 No. of Arom Bond 17
nHA 10 APOL 59.4294
nHD 5 BPOL 29.8826
QED 0.393
Synth 3.806
Natural Product Likeliness 1.894
NR-PPAR-gamma 0.924
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.058
Pgp-sub 0.717
HIA 0.067
CACO-2 -5.768
MDCK 0.0000139
BBB 0.021
PPB 0.895911
VDSS 0.944
FU 0.0989594
CYP1A2-inh 0.278
CYP1A2-sub 0.343
CYP2c19-inh 0.076
CYP2c19-sub 0.069
CYP2c9-inh 0.203
CYP2c9-sub 0.897
CYP2d6-inh 0.613
CYP2d6-sub 0.374
CYP3a4-inh 0.223
CYP3a4-sub 0.048
CL 4.779
T12 0.706
hERG 0.031
Ames 0.778
ROA 0.048
SkinSen 0.083
Carcinogencity 0.089
EI 0.042
Respiratory 0.053
NR-Aromatase 0.902
Antiviral Yes
Prediction 0.935527