Chemoinformaics analysis of KAEMPFEROL-3-RHAMNOSIDE


Molecular Weight 432.381 nRot 3
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -4.013 nHRing 2
Solubility: LogP 1.233 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 56.4259
nHD 6 BPOL 26.1401
QED 0.348
Synth 3.883
Natural Product Likeliness 2.075
NR-PPAR-gamma 0.95
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.587
HIA 0.256
CACO-2 -5.962
MDCK 0.00000721
BBB 0.015
PPB 0.912297
VDSS 0.921
FU 0.086972
CYP1A2-inh 0.095
CYP1A2-sub 0.062
CYP2c19-inh 0.024
CYP2c19-sub 0.056
CYP2c9-inh 0.045
CYP2c9-sub 0.824
CYP2d6-inh 0.227
CYP2d6-sub 0.221
CYP3a4-inh 0.081
CYP3a4-sub 0.031
CL 4.856
T12 0.676
hERG 0.018
Ames 0.782
ROA 0.107
SkinSen 0.063
Carcinogencity 0.218
EI 0.031
Respiratory 0.041
NR-Aromatase 0.946
Antiviral Yes
Prediction 0.887607