Chemoinformaics analysis of Helenalin methacrylate


Molecular Weight 330.38 nRot 2
Heavy Atom Molecular Weight 308.204 nRig 20
Exact Molecular Weight 330.147 nRing 3
Solubility: LogS -3.63 nHRing 1
Solubility: LogP 1.903 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 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 19 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 50.4094
nHD 0 BPOL 28.1466
QED 0.442
Synth 4.748
Natural Product Likeliness 3.07
NR-PPAR-gamma 0.093
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.609
Pgp-sub 0
HIA 0.059
CACO-2 -4.659
MDCK 0.0000187
BBB 0.72
PPB 0.790751
VDSS 1.183
FU 0.223826
CYP1A2-inh 0.203
CYP1A2-sub 0.118
CYP2c19-inh 0.632
CYP2c19-sub 0.612
CYP2c9-inh 0.819
CYP2c9-sub 0.114
CYP2d6-inh 0.013
CYP2d6-sub 0.076
CYP3a4-inh 0.896
CYP3a4-sub 0.263
CL 9.28
T12 0.849
hERG 0.004
Ames 0.021
ROA 0.648
SkinSen 0.652
Carcinogencity 0.651
EI 0.908
Respiratory 0.896
NR-Aromatase 0.916
Antiviral Yes
Prediction 0.665392