Chemoinformaics analysis of alpha-Liriodenolide


Molecular Weight 306.358 nRot 1
Heavy Atom Molecular Weight 284.182 nRig 18
Exact Molecular Weight 306.147 nRing 3
Solubility: LogS -2.676 nHRing 1
Solubility: LogP 1.396 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 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 47.0694
nHD 1 BPOL 27.2786
QED 0.454
Synth 4.621
Natural Product Likeliness 3.712
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.077
CACO-2 -4.816
MDCK 0.0000716
BBB 0.559
PPB 0.650115
VDSS 1.215
FU 0.336712
CYP1A2-inh 0.123
CYP1A2-sub 0.064
CYP2c19-inh 0.026
CYP2c19-sub 0.299
CYP2c9-inh 0.055
CYP2c9-sub 0.083
CYP2d6-inh 0.01
CYP2d6-sub 0.093
CYP3a4-inh 0.188
CYP3a4-sub 0.203
CL 5.405
T12 0.787
hERG 0.078
Ames 0.162
ROA 0.943
SkinSen 0.535
Carcinogencity 0.074
EI 0.308
Respiratory 0.953
NR-Aromatase 0.82
Antiviral Yes
Prediction 0.811124