Chemoinformaics analysis of Kaempferol 3-gentiobioside


Molecular Weight 610.521 nRot 7
Heavy Atom Molecular Weight 580.281 nRig 30
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -3.446 nHRing 3
Solubility: LogP -1.218 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 10 BPOL 39.6442
QED 0.133
Synth 4.69
Natural Product Likeliness 1.793
NR-PPAR-gamma 0.906
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.961
HIA 0.932
CACO-2 -6.339
MDCK 0.0000512
BBB 0.255
PPB 0.809195
VDSS 0.671
FU 0.263745
CYP1A2-inh 0.011
CYP1A2-sub 0.016
CYP2c19-inh 0.008
CYP2c19-sub 0.051
CYP2c9-inh 0.001
CYP2c9-sub 0.392
CYP2d6-inh 0.005
CYP2d6-sub 0.145
CYP3a4-inh 0.012
CYP3a4-sub 0.003
CL 1.223
T12 0.454
hERG 0.049
Ames 0.711
ROA 0.058
SkinSen 0.019
Carcinogencity 0.079
EI 0.008
Respiratory 0.008
NR-Aromatase 0.944
Antiviral Yes
Prediction 0.715559