Chemoinformaics analysis of 1-Methyluracil


Molecular Weight 126.115 nRot 0
Heavy Atom Molecular Weight 120.067 nRig 5
Exact Molecular Weight 126.043 nRing 1
Solubility: LogS -4.403 nHRing 1
Solubility: LogP 4.263 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 16.1548
nHD 1 BPOL 10.0352
QED 0.582
Synth 1.743
Natural Product Likeliness -1.809
NR-PPAR-gamma 0.471
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.003
CACO-2 -4.146
MDCK 0.0000361
BBB 0.777
PPB 0.969546
VDSS 2.863
FU 0.0325889
CYP1A2-inh 0.988
CYP1A2-sub 0.777
CYP2c19-inh 0.894
CYP2c19-sub 0.166
CYP2c9-inh 0.567
CYP2c9-sub 0.753
CYP2d6-inh 0.926
CYP2d6-sub 0.644
CYP3a4-inh 0.138
CYP3a4-sub 0.293
CL 6.956
T12 0.221
hERG 0.072
Ames 0.012
ROA 0.038
SkinSen 0.745
Carcinogencity 0.086
EI 0.994
Respiratory 0.18
NR-Aromatase 0.013
Antiviral No
Prediction 0.859715