Chemoinformaics analysis of 2-Hydroxy-2-methylbutyric acid


Molecular Weight 118.132 nRot 2
Heavy Atom Molecular Weight 108.052 nRig 1
Exact Molecular Weight 118.063 nRing 0
Solubility: LogS -0.448 nHRing 0
Solubility: LogP 0.253 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 17.4239
nHD 2 BPOL 10.9001
QED 0.545
Synth 2.936
Natural Product Likeliness 1.254
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.009
HIA 0.01
CACO-2 -5.284
MDCK 0.00128257
BBB 0.626
PPB 0.112467
VDSS 0.296
FU 0.75154
CYP1A2-inh 0.014
CYP1A2-sub 0.541
CYP2c19-inh 0.019
CYP2c19-sub 0.275
CYP2c9-inh 0.005
CYP2c9-sub 0.402
CYP2d6-inh 0.006
CYP2d6-sub 0.145
CYP3a4-inh 0.017
CYP3a4-sub 0.08
CL 2.192
T12 0.774
hERG 0.018
Ames 0.013
ROA 0.023
SkinSen 0.104
Carcinogencity 0.02
EI 0.987
Respiratory 0.019
NR-Aromatase 0.006
Antiviral No
Prediction 0.965692