Chemoinformaics analysis of Dihydroxyacetone


Molecular Weight 90.078 nRot 2
Heavy Atom Molecular Weight 84.03 nRig 1
Exact Molecular Weight 90.0317 nRing 0
Solubility: LogS 0.627 nHRing 0
Solubility: LogP -1.272 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 12 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 11.4168
nHD 2 BPOL 6.88724
QED 0.435
Synth 2.882
Natural Product Likeliness 1.174
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.025
HIA 0.009
CACO-2 -4.748
MDCK 0.0027631
BBB 0.338
PPB 0.159186
VDSS 0.484
FU 0.861426
CYP1A2-inh 0.022
CYP1A2-sub 0.089
CYP2c19-inh 0.017
CYP2c19-sub 0.061
CYP2c9-inh 0.002
CYP2c9-sub 0.074
CYP2d6-inh 0.002
CYP2d6-sub 0.14
CYP3a4-inh 0.004
CYP3a4-sub 0.08
CL 2.58
T12 0.962
hERG 0.033
Ames 0.519
ROA 0.915
SkinSen 0.755
Carcinogencity 0.028
EI 0.996
Respiratory 0.828
NR-Aromatase 0.007
Antiviral No
Prediction 0.954983