3-Hydroxy-3-methylbutanoic acid

Introduction

CAS No. :	625-08-1	MDL No. :	MFCD00059081
Formula :	C5H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AXFYFNCPONWUHW-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	69362
Synonyms :	β-Hydroxy-β-methylbutyric Acid;β-Hydroxyisovaleric Acid;AUN-25081	Chemical Name :	3-Hydroxy-3-methylbutanoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.12
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	70.2 mg/ml ; 0.594 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	46.3 mg/ml ; 0.392 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.14
Solubility :	165.0 mg/ml ; 1.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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