Chemoinformaics analysis of KAEMPFEROL-3-RUTINOSYL-7-O-BETA-GLUCOSIDE


Molecular Weight 756.663 nRot 9
Heavy Atom Molecular Weight 716.343 nRig 36
Exact Molecular Weight 756.211 nRing 6
Solubility: LogS -2.997 nHRing 4
Solubility: LogP -1.889 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 93 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 20 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 3
No. of Carbon atom 33 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 97.8217
nHD 12 BPOL 53.1483
QED 0.099
Synth 5.305
Natural Product Likeliness 1.688
NR-PPAR-gamma 0.93
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.992
HIA 0.973
CACO-2 -6.375
MDCK 0.000186928
BBB 0.384
PPB 0.674343
VDSS 0.542
FU 0.244213
CYP1A2-inh 0.003
CYP1A2-sub 0.009
CYP2c19-inh 0.003
CYP2c19-sub 0.057
CYP2c9-inh 0
CYP2c9-sub 0.336
CYP2d6-inh 0.001
CYP2d6-sub 0.125
CYP3a4-inh 0.003
CYP3a4-sub 0.001
CL 1.155
T12 0.219
hERG 0.014
Ames 0.438
ROA 0.03
SkinSen 0.004
Carcinogencity 0.396
EI 0.004
Respiratory 0.003
NR-Aromatase 0.936
Antiviral Yes
Prediction 0.764927