Chemoinformaics analysis of DIHYDROXYACETONE PHOSPHATE


Molecular Weight 170.057 nRot 4
Heavy Atom Molecular Weight 163.001 nRig 3
Exact Molecular Weight 169.998 nRing 0
Solubility: LogS 0.383 nHRing 0
Solubility: LogP -1.945 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 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 6 No. of Arom Bond 0
nHA 4 APOL 18.1196
nHD 3 BPOL 18.3344
QED 0.515
Synth 4.845
Natural Product Likeliness 0.786
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.023
CACO-2 -5.45
MDCK 0.00130564
BBB 0.408
PPB 0.13029
VDSS 0.41
FU 0.9163
CYP1A2-inh 0.004
CYP1A2-sub 0.073
CYP2c19-inh 0.025
CYP2c19-sub 0.044
CYP2c9-inh 0.013
CYP2c9-sub 0.149
CYP2d6-inh 0.012
CYP2d6-sub 0.126
CYP3a4-inh 0.005
CYP3a4-sub 0.023
CL 1.578
T12 0.954
hERG 0.018
Ames 0.63
ROA 0.012
SkinSen 0.857
Carcinogencity 0.062
EI 0.992
Respiratory 0.762
NR-Aromatase 0.001
Antiviral No
Prediction 0.967083