Chemoinformaics analysis of Tamarixetin 3-rhamnoside


Molecular Weight 462.407 nRot 4
Heavy Atom Molecular Weight 440.231 nRig 24
Exact Molecular Weight 462.116 nRing 4
Solubility: LogS -4.08 nHRing 2
Solubility: LogP 1.184 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 60.2314
nHD 6 BPOL 29.8826
QED 0.323
Synth 3.964
Natural Product Likeliness 2.038
NR-PPAR-gamma 0.941
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0.938
HIA 0.538
CACO-2 -6.027
MDCK 0.0000112
BBB 0.018
PPB 0.875255
VDSS 0.932
FU 0.124776
CYP1A2-inh 0.078
CYP1A2-sub 0.349
CYP2c19-inh 0.022
CYP2c19-sub 0.061
CYP2c9-inh 0.038
CYP2c9-sub 0.748
CYP2d6-inh 0.202
CYP2d6-sub 0.223
CYP3a4-inh 0.113
CYP3a4-sub 0.039
CL 6.591
T12 0.746
hERG 0.013
Ames 0.769
ROA 0.05
SkinSen 0.053
Carcinogencity 0.053
EI 0.028
Respiratory 0.062
NR-Aromatase 0.907
Antiviral Yes
Prediction 0.910014