Chemoinformaics analysis of 3-phosphoglyceric acid


Molecular Weight 186.056 nRot 4
Heavy Atom Molecular Weight 179 nRig 3
Exact Molecular Weight 185.993 nRing 0
Solubility: LogS -0.041 nHRing 0
Solubility: LogP -2.176 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 8 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 7 No. of Arom Bond 0
nHA 4 APOL 18.9216
nHD 4 BPOL 18.3344
QED 0.347
Synth 4.975
Natural Product Likeliness 0.158
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.088
HIA 0.135
CACO-2 -5.791
MDCK 0.00663441
BBB 0.707
PPB 0.111476
VDSS 0.349
FU 0.905226
CYP1A2-inh 0.002
CYP1A2-sub 0.063
CYP2c19-inh 0.031
CYP2c19-sub 0.045
CYP2c9-inh 0.01
CYP2c9-sub 0.18
CYP2d6-inh 0.02
CYP2d6-sub 0.12
CYP3a4-inh 0.004
CYP3a4-sub 0.008
CL 1.403
T12 0.925
hERG 0.008
Ames 0.172
ROA 0.011
SkinSen 0.798
Carcinogencity 0.185
EI 0.991
Respiratory 0.677
NR-Aromatase 0.001
Antiviral No
Prediction 0.901003