Chemoinformaics analysis of KAEMPFEROL-3-O-BETA-ROBINOSIDE-7-O-ALPHA-L-RHAMNOPYRANOSIDE


Molecular Weight 740.664 nRot 8
Heavy Atom Molecular Weight 700.344 nRig 36
Exact Molecular Weight 740.216 nRing 6
Solubility: LogS -3.813 nHRing 4
Solubility: LogP -1.216 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 92 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 2
nHetero 19 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 19 No. of Arom Bond 17
nHA 19 APOL 97.0197
nHD 11 BPOL 53.1483
QED 0.11
Synth 5.291
Natural Product Likeliness 1.589
NR-PPAR-gamma 0.957
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.994
HIA 0.951
CACO-2 -6.316
MDCK 0.000153633
BBB 0.234
PPB 0.704824
VDSS 0.546
FU 0.218791
CYP1A2-inh 0.003
CYP1A2-sub 0.016
CYP2c19-inh 0.005
CYP2c19-sub 0.062
CYP2c9-inh 0
CYP2c9-sub 0.479
CYP2d6-inh 0.003
CYP2d6-sub 0.136
CYP3a4-inh 0.003
CYP3a4-sub 0.001
CL 1.115
T12 0.177
hERG 0.011
Ames 0.545
ROA 0.029
SkinSen 0.005
Carcinogencity 0.556
EI 0.005
Respiratory 0.006
NR-Aromatase 0.944
Antiviral Yes
Prediction 0.753655