Chemoinformaics analysis of (2R,3R)-2,3-DIHYDROXYBUTANEDIOIC ACID


Molecular Weight 150.086 nRot 3
Heavy Atom Molecular Weight 144.038 nRig 16
Exact Molecular Weight 150.016 nRing 0
Solubility: LogS -3.921 nHRing 0
Solubility: LogP 2.742 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 6 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 4 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 15.4928
nHD 4 BPOL 7.75524
QED 0.548
Synth 2.426
Natural Product Likeliness 0.722
NR-PPAR-gamma 0.957
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.284
Pgp-sub 0.014
HIA 0.06
CACO-2 -4.834
MDCK 0.0000163
BBB 0.103
PPB 0.997995
VDSS 0.369
FU 0.0104929
CYP1A2-inh 0.593
CYP1A2-sub 0.758
CYP2c19-inh 0.287
CYP2c19-sub 0.12
CYP2c9-inh 0.661
CYP2c9-sub 0.906
CYP2d6-inh 0.037
CYP2d6-sub 0.895
CYP3a4-inh 0.674
CYP3a4-sub 0.517
CL 13.839
T12 0.948
hERG 0.214
Ames 0.234
ROA 0.896
SkinSen 0.958
Carcinogencity 0.706
EI 0.792
Respiratory 0.951
NR-Aromatase 0.619
Antiviral No
Prediction 0.943667