Chemoinformaics analysis of 6-O-Tiglorylbutyrylhelenalin


Molecular Weight 344.407 nRot 2
Heavy Atom Molecular Weight 320.215 nRig 20
Exact Molecular Weight 344.162 nRing 3
Solubility: LogS -3.523 nHRing 1
Solubility: LogP 1.819 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 53.413
nHD 0 BPOL 30.153
QED 0.438
Synth 4.793
Natural Product Likeliness 3.33
NR-PPAR-gamma 0.054
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.998
Pgp-sub 0
HIA 0.144
CACO-2 -4.566
MDCK 0.0000162
BBB 0.914
PPB 0.830972
VDSS 1.5
FU 0.182977
CYP1A2-inh 0.222
CYP1A2-sub 0.139
CYP2c19-inh 0.853
CYP2c19-sub 0.729
CYP2c9-inh 0.867
CYP2c9-sub 0.107
CYP2d6-inh 0.06
CYP2d6-sub 0.07
CYP3a4-inh 0.922
CYP3a4-sub 0.367
CL 9.278
T12 0.874
hERG 0.006
Ames 0.02
ROA 0.638
SkinSen 0.539
Carcinogencity 0.516
EI 0.806
Respiratory 0.929
NR-Aromatase 0.903
Antiviral Yes
Prediction 0.598355