Chemoinformaics analysis of 2-Hydroxybutanoic acid


Molecular Weight 104.105 nRot 2
Heavy Atom Molecular Weight 96.041 nRig 1
Exact Molecular Weight 104.047 nRing 0
Solubility: LogS 0.384 nHRing 0
Solubility: LogP -0.416 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 2 APOL 14.4203
nHD 2 BPOL 8.89366
QED 0.454
Synth 2.956
Natural Product Likeliness 0.465
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.639
HIA 0.013
CACO-2 -4.582
MDCK 0.00208582
BBB 0.448
PPB 0.208336
VDSS 0.778
FU 0.822648
CYP1A2-inh 0.013
CYP1A2-sub 0.273
CYP2c19-inh 0.022
CYP2c19-sub 0.407
CYP2c9-inh 0.004
CYP2c9-sub 0.185
CYP2d6-inh 0.005
CYP2d6-sub 0.22
CYP3a4-inh 0.005
CYP3a4-sub 0.056
CL 3.312
T12 0.907
hERG 0.011
Ames 0.092
ROA 0.09
SkinSen 0.678
Carcinogencity 0.086
EI 0.986
Respiratory 0.266
NR-Aromatase 0.004
Antiviral No
Prediction 0.965083