Chemoinformaics analysis of Kaempferol 3-sambubioside-7-glucoside


Molecular Weight 742.636 nRot 9
Heavy Atom Molecular Weight 704.332 nRig 36
Exact Molecular Weight 742.196 nRing 6
Solubility: LogS -2.817 nHRing 4
Solubility: LogP -1.449 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 90 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 3
No. of Carbon atom 32 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 20 No. of Arom Bond 17
nHA 20 APOL 94.8181
nHD 12 BPOL 51.1419
QED 0.099
Synth 5.261
Natural Product Likeliness 1.821
NR-PPAR-gamma 0.279
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.992
HIA 0.925
CACO-2 -6.529
MDCK 0.000094
BBB 0.39
PPB 0.71291
VDSS 0.538
FU 0.251008
CYP1A2-inh 0.008
CYP1A2-sub 0.009
CYP2c19-inh 0.005
CYP2c19-sub 0.052
CYP2c9-inh 0
CYP2c9-sub 0.086
CYP2d6-inh 0.006
CYP2d6-sub 0.108
CYP3a4-inh 0.006
CYP3a4-sub 0.001
CL 1.087
T12 0.625
hERG 0.286
Ames 0.529
ROA 0.029
SkinSen 0.039
Carcinogencity 0.082
EI 0.013
Respiratory 0.004
NR-Aromatase 0.822
Antiviral Yes
Prediction 0.780959