Chemoinformaics analysis of  6-(Hydroxymethyl)-Lumazine


Molecular Weight 330.297 nRot 6
Heavy Atom Molecular Weight 312.153 nRig 14
Exact Molecular Weight 330.118 nRing 2
Solubility: LogS -2.086 nHRing 2
Solubility: LogP -2.371 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 9 APOL 42.0563
nHD 6 BPOL 24.3537
QED 0.255
Synth 4.712
Natural Product Likeliness 0.668
NR-PPAR-gamma 0.007
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.854
HIA 0.986
CACO-2 -6.158
MDCK 0.00210771
BBB 0.471
PPB 0.283769
VDSS 0.383
FU 0.717475
CYP1A2-inh 0.003
CYP1A2-sub 0.07
CYP2c19-inh 0.017
CYP2c19-sub 0.045
CYP2c9-inh 0.003
CYP2c9-sub 0.057
CYP2d6-inh 0
CYP2d6-sub 0.054
CYP3a4-inh 0.003
CYP3a4-sub 0.012
CL 2.435
T12 0.844
hERG 0.013
Ames 0.066
ROA 0.016
SkinSen 0.05
Carcinogencity 0.008
EI 0.011
Respiratory 0.449
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.77588