Chemoinformaics analysis of 2-Acetylthiazole


Molecular Weight 127.168 nRot 1
Heavy Atom Molecular Weight 122.128 nRig 18
Exact Molecular Weight 127.009 nRing 1
Solubility: LogS -5.474 nHRing 1
Solubility: LogP 3.782 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 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 5 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 16.486
nHD 0 BPOL 9.48403
QED 0.631
Synth 1.697
Natural Product Likeliness 0.255
NR-PPAR-gamma 0.093
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.963
Pgp-sub 0.203
HIA 0.005
CACO-2 -4.685
MDCK 0.0000159
BBB 0.095
PPB 0.980453
VDSS 0.625
FU 0.0192531
CYP1A2-inh 0.986
CYP1A2-sub 0.251
CYP2c19-inh 0.831
CYP2c19-sub 0.075
CYP2c9-inh 0.554
CYP2c9-sub 0.839
CYP2d6-inh 0.051
CYP2d6-sub 0.409
CYP3a4-inh 0.031
CYP3a4-sub 0.163
CL 2.59
T12 0.147
hERG 0.173
Ames 0.1
ROA 0.352
SkinSen 0.364
Carcinogencity 0.643
EI 0.972
Respiratory 0.23
NR-Aromatase 0.498
Antiviral No
Prediction 0.895919