Chemoinformaics analysis of D-GLYCERIC ACID


Molecular Weight 106.077 nRot 2
Heavy Atom Molecular Weight 100.029 nRig 1
Exact Molecular Weight 106.027 nRing 0
Solubility: LogS 0.083 nHRing 0
Solubility: LogP -1.486 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 3 APOL 12.2188
nHD 3 BPOL 6.88724
QED 0.351
Synth 3.157
Natural Product Likeliness 1.125
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.235
HIA 0.025
CACO-2 -5.167
MDCK 0.00774892
BBB 0.582
PPB 0.120518
VDSS 0.548
FU 0.873747
CYP1A2-inh 0.01
CYP1A2-sub 0.075
CYP2c19-inh 0.019
CYP2c19-sub 0.074
CYP2c9-inh 0.004
CYP2c9-sub 0.081
CYP2d6-inh 0.003
CYP2d6-sub 0.131
CYP3a4-inh 0.004
CYP3a4-sub 0.029
CL 1.821
T12 0.937
hERG 0.018
Ames 0.517
ROA 0.241
SkinSen 0.791
Carcinogencity 0.032
EI 0.995
Respiratory 0.623
NR-Aromatase 0.004
Antiviral No
Prediction 0.983667