Chemoinformaics analysis of Kaempferol-3,7-ß-L-dirhamnoside


Molecular Weight 578.523 nRot 5
Heavy Atom Molecular Weight 548.283 nRig 30
Exact Molecular Weight 578.164 nRing 5
Solubility: LogS -4.24 nHRing 3
Solubility: LogP -0.107 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 71 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 14 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 14 No. of Arom Bond 17
nHA 14 APOL 76.3218
nHD 8 BPOL 39.6442
QED 0.187
Synth 4.644
Natural Product Likeliness 1.592
NR-PPAR-gamma 0.957
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.988
HIA 0.776
CACO-2 -6.219
MDCK 0.0000581
BBB 0.113
PPB 0.777028
VDSS 0.776
FU 0.13313
CYP1A2-inh 0.022
CYP1A2-sub 0.039
CYP2c19-inh 0.01
CYP2c19-sub 0.085
CYP2c9-inh 0.001
CYP2c9-sub 0.657
CYP2d6-inh 0.009
CYP2d6-sub 0.181
CYP3a4-inh 0.006
CYP3a4-sub 0.011
CL 1.5
T12 0.249
hERG 0.011
Ames 0.752
ROA 0.03
SkinSen 0.013
Carcinogencity 0.819
EI 0.006
Respiratory 0.02
NR-Aromatase 0.945
Antiviral Yes
Prediction 0.84488