Chemoinformaics analysis of Houttuynoside A (2)


Molecular Weight 450.396 nRot 6
Heavy Atom Molecular Weight 428.22 nRig 20
Exact Molecular Weight 450.116 nRing 3
Solubility: LogS -3.12 nHRing 1
Solubility: LogP 1.448 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 58.5614
nHD 5 BPOL 30.7506
QED 0.373
Synth 3.562
Natural Product Likeliness 1.347
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.035
HIA 0.908
CACO-2 -6.225
MDCK 0.0000352
BBB 0.724
PPB 0.942643
VDSS 0.386
FU 0.0735302
CYP1A2-inh 0.09
CYP1A2-sub 0.048
CYP2c19-inh 0.05
CYP2c19-sub 0.061
CYP2c9-inh 0.022
CYP2c9-sub 0.764
CYP2d6-inh 0.055
CYP2d6-sub 0.253
CYP3a4-inh 0.035
CYP3a4-sub 0.052
CL 10.707
T12 0.865
hERG 0.067
Ames 0.042
ROA 0.009
SkinSen 0.033
Carcinogencity 0.174
EI 0.032
Respiratory 0.009
NR-Aromatase 0.269
Antiviral Yes
Prediction 0.747714