Chemoinformaics analysis of 2-HYDROXYISOBUTYRIC ACID


Molecular Weight 104.105 nRot 1
Heavy Atom Molecular Weight 96.041 nRig 1
Exact Molecular Weight 104.047 nRing 0
Solubility: LogS 0.527 nHRing 0
Solubility: LogP -0.361 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 0.486
Synth 2.089
Natural Product Likeliness 0.746
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.014
CACO-2 -5.527
MDCK 0.00406998
BBB 0.923
PPB 0.124025
VDSS 0.288
FU 0.796671
CYP1A2-inh 0.033
CYP1A2-sub 0.12
CYP2c19-inh 0.02
CYP2c19-sub 0.094
CYP2c9-inh 0.006
CYP2c9-sub 0.068
CYP2d6-inh 0.021
CYP2d6-sub 0.113
CYP3a4-inh 0.025
CYP3a4-sub 0.101
CL 1.555
T12 0.675
hERG 0.009
Ames 0.012
ROA 0.034
SkinSen 0.149
Carcinogencity 0.038
EI 0.979
Respiratory 0.015
NR-Aromatase 0.003
Antiviral No
Prediction 0.965167