Chemoinformaics analysis of Kaempferol-3-sambubioside


Molecular Weight 580.495 nRot 6
Heavy Atom Molecular Weight 552.271 nRig 30
Exact Molecular Weight 580.143 nRing 5
Solubility: LogS -3.678 nHRing 3
Solubility: LogP -0.366 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 74.1202
nHD 9 BPOL 37.6378
QED 0.156
Synth 4.627
Natural Product Likeliness 2.136
NR-PPAR-gamma 0.641
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.988
HIA 0.84
CACO-2 -6.356
MDCK 0.0000206
BBB 0.114
PPB 0.8466
VDSS 0.634
FU 0.2173
CYP1A2-inh 0.025
CYP1A2-sub 0.022
CYP2c19-inh 0.013
CYP2c19-sub 0.051
CYP2c9-inh 0.002
CYP2c9-sub 0.212
CYP2d6-inh 0.013
CYP2d6-sub 0.138
CYP3a4-inh 0.026
CYP3a4-sub 0.006
CL 1.242
T12 0.689
hERG 0.232
Ames 0.817
ROA 0.053
SkinSen 0.155
Carcinogencity 0.066
EI 0.022
Respiratory 0.014
NR-Aromatase 0.915
Antiviral Yes
Prediction 0.770554