Chemoinformaics analysis of Dichloroacetic acid


Molecular Weight 128.942 nRot 1
Heavy Atom Molecular Weight 126.926 nRig 1
Exact Molecular Weight 127.943 nRing 0
Solubility: LogS 0.457 nHRing 0
Solubility: LogP 0.824 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 8 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 2 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 10.6376
nHD 1 BPOL 3.89441
QED 0.533
Synth 2.4
Natural Product Likeliness 0.455
NR-PPAR-gamma 0.068
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.01
HIA 0.005
CACO-2 -5.825
MDCK 0.00306659
BBB 0.868
PPB 0.328733
VDSS 0.337
FU 0.613187
CYP1A2-inh 0.016
CYP1A2-sub 0.513
CYP2c19-inh 0.016
CYP2c19-sub 0.766
CYP2c9-inh 0.002
CYP2c9-sub 0.665
CYP2d6-inh 0.013
CYP2d6-sub 0.129
CYP3a4-inh 0.006
CYP3a4-sub 0.056
CL 6.035
T12 0.895
hERG 0.013
Ames 0.915
ROA 0.093
SkinSen 0.507
Carcinogencity 0.029
EI 0.022
Respiratory 0.96
NR-Aromatase 0.005
Antiviral No
Prediction 0.924