Chemoinformaics analysis of 5-Methoxythiazole


Molecular Weight 115.157 nRot 1
Heavy Atom Molecular Weight 110.117 nRig 5
Exact Molecular Weight 115.009 nRing 1
Solubility: LogS -0.075 nHRing 1
Solubility: LogP 1.117 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 3 APOL 14.816
nHD 0 BPOL 10.352
QED 0.547
Synth 3.212
Natural Product Likeliness -0.798
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.143
MDCK 0.0000493
BBB 0.642
PPB 0.332633
VDSS 1.181
FU 0.60257
CYP1A2-inh 0.851
CYP1A2-sub 0.959
CYP2c19-inh 0.444
CYP2c19-sub 0.807
CYP2c9-inh 0.063
CYP2c9-sub 0.398
CYP2d6-inh 0.832
CYP2d6-sub 0.388
CYP3a4-inh 0.18
CYP3a4-sub 0.54
CL 9.565
T12 0.837
hERG 0.016
Ames 0.308
ROA 0.499
SkinSen 0.914
Carcinogencity 0.628
EI 0.978
Respiratory 0.878
NR-Aromatase 0.011
Antiviral No
Prediction 0.898727