Chemoinformaics analysis of Kaempferol-3-O-robinobioside


Molecular Weight 594.522 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -3.618 nHRing 3
Solubility: LogP 0.432 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 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 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 9 BPOL 39.6442
QED 0.159
Synth 4.68
Natural Product Likeliness 1.945
NR-PPAR-gamma 0.253
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.998
HIA 0.815
CACO-2 -6.403
MDCK 0.0000199
BBB 0.048
PPB 0.866953
VDSS 0.717
FU 0.128009
CYP1A2-inh 0.138
CYP1A2-sub 0.034
CYP2c19-inh 0.05
CYP2c19-sub 0.054
CYP2c9-inh 0.016
CYP2c9-sub 0.202
CYP2d6-inh 0.056
CYP2d6-sub 0.133
CYP3a4-inh 0.055
CYP3a4-sub 0.004
CL 1.241
T12 0.611
hERG 0.237
Ames 0.804
ROA 0.062
SkinSen 0.92
Carcinogencity 0.072
EI 0.163
Respiratory 0.024
NR-Aromatase 0.918
Antiviral Yes
Prediction 0.774884