Chemoinformaics analysis of KAEMPFEROL-3-RHAMNOGLUCOSIDE


Molecular Weight 714.626 nRot 10
Heavy Atom Molecular Weight 676.322 nRig 30
Exact Molecular Weight 714.201 nRing 5
Solubility: LogS -2.471 nHRing 3
Solubility: LogP -2.08 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 88 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 50 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 19 No. of Arom Bond 17
nHA 19 APOL 92.3461
nHD 13 BPOL 47.6699
QED 0.094
Synth 5.279
Natural Product Likeliness 1.745
NR-PPAR-gamma 0.708
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.99
HIA 0.975
CACO-2 -6.362
MDCK 0.000213011
BBB 0.416
PPB 0.669201
VDSS 0.58
FU 0.222442
CYP1A2-inh 0.007
CYP1A2-sub 0.007
CYP2c19-inh 0.002
CYP2c19-sub 0.053
CYP2c9-inh 0
CYP2c9-sub 0.561
CYP2d6-inh 0.001
CYP2d6-sub 0.132
CYP3a4-inh 0.002
CYP3a4-sub 0
CL 1.232
T12 0.318
hERG 0.041
Ames 0.26
ROA 0.03
SkinSen 0.003
Carcinogencity 0.047
EI 0.003
Respiratory 0.006
NR-Aromatase 0.899
Antiviral Yes
Prediction 0.759156