Chemoinformaics analysis of HELIOTRINE, 4-OXIDE


Molecular Weight 329.393 nRot 6
Heavy Atom Molecular Weight 302.177 nRig 10
Exact Molecular Weight 329.184 nRing 2
Solubility: LogS -0.53 nHRing 2
Solubility: LogP 0.486 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 50.6354
nHD 2 BPOL 33.4346
QED 0.315
Synth 5.162
Natural Product Likeliness 2.426
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.997
HIA 0.857
CACO-2 -5.468
MDCK 0.000385692
BBB 0.209
PPB 0.138474
VDSS 0.904
FU 0.828162
CYP1A2-inh 0.007
CYP1A2-sub 0.104
CYP2c19-inh 0.012
CYP2c19-sub 0.38
CYP2c9-inh 0.003
CYP2c9-sub 0.078
CYP2d6-inh 0.001
CYP2d6-sub 0.141
CYP3a4-inh 0.006
CYP3a4-sub 0.257
CL 4.849
T12 0.942
hERG 0.013
Ames 0.043
ROA 0.808
SkinSen 0.093
Carcinogencity 0.969
EI 0.029
Respiratory 0.147
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.913897