Chemoinformaics analysis of Dodecyl trichloroacetate


Molecular Weight 331.711 nRot 11
Heavy Atom Molecular Weight 306.511 nRig 1
Exact Molecular Weight 330.092 nRing 0
Solubility: LogS -6.624 nHRing 0
Solubility: LogP 6.907 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 2 APOL 48.1938
nHD 0 BPOL 29.2142
QED 0.271
Synth 2.213
Natural Product Likeliness 0.062
NR-PPAR-gamma 0.06
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.002
CACO-2 -5.433
MDCK 0.0000403
BBB 0.834
PPB 0.984456
VDSS 1.545
FU 0.0180551
CYP1A2-inh 0.928
CYP1A2-sub 0.332
CYP2c19-inh 0.842
CYP2c19-sub 0.511
CYP2c9-inh 0.595
CYP2c9-sub 0.66
CYP2d6-inh 0.077
CYP2d6-sub 0.063
CYP3a4-inh 0.29
CYP3a4-sub 0.268
CL 4.977
T12 0.11
hERG 0.353
Ames 0.82
ROA 0.017
SkinSen 0.932
Carcinogencity 0.331
EI 0.976
Respiratory 0.908
NR-Aromatase 0.5
Antiviral Yes
Prediction 0.692655