Chemoinformaics analysis of Sequiterpene lactone 326


Molecular Weight 264.321 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 264.136 nRing 3
Solubility: LogS -1.863 nHRing 1
Solubility: LogP 0.616 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 41.5939
nHD 1 BPOL 23.5361
QED 0.533
Synth 4.651
Natural Product Likeliness 3.098
NR-PPAR-gamma 0.736
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.011
Pgp-sub 0
HIA 0.018
CACO-2 -4.695
MDCK 0.0000206
BBB 0.854
PPB 0.736067
VDSS 0.807
FU 0.289823
CYP1A2-inh 0.029
CYP1A2-sub 0.563
CYP2c19-inh 0.057
CYP2c19-sub 0.873
CYP2c9-inh 0.035
CYP2c9-sub 0.548
CYP2d6-inh 0.006
CYP2d6-sub 0.274
CYP3a4-inh 0.199
CYP3a4-sub 0.621
CL 11.054
T12 0.74
hERG 0.011
Ames 0.061
ROA 0.715
SkinSen 0.066
Carcinogencity 0.671
EI 0.084
Respiratory 0.754
NR-Aromatase 0.609
Antiviral Yes
Prediction 0.742361