Chemoinformaics analysis of 2,3,4-Trihydroxybutyric acid


Molecular Weight 136.103 nRot 3
Heavy Atom Molecular Weight 128.039 nRig 1
Exact Molecular Weight 136.037 nRing 0
Solubility: LogS -0.183 nHRing 0
Solubility: LogP -1.876 No. of Aliphatic Rings 0
Acid Count 1 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 9 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 5 No. of Arom Bond 0
nHA 4 APOL 16.0243
nHD 4 BPOL 8.89366
QED 0.314
Synth 3.638
Natural Product Likeliness 1.323
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.139
HIA 0.08
CACO-2 -5.285
MDCK 0.0071383
BBB 0.451
PPB 0.096594
VDSS 1.004
FU 0.844211
CYP1A2-inh 0.009
CYP1A2-sub 0.056
CYP2c19-inh 0.014
CYP2c19-sub 0.064
CYP2c9-inh 0.002
CYP2c9-sub 0.081
CYP2d6-inh 0.002
CYP2d6-sub 0.12
CYP3a4-inh 0.005
CYP3a4-sub 0.018
CL 1.381
T12 0.873
hERG 0.01
Ames 0.068
ROA 0.024
SkinSen 0.385
Carcinogencity 0.031
EI 0.791
Respiratory 0.106
NR-Aromatase 0.003
Antiviral No
Prediction 0.948917