4767-03-7 3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid

Introduction

CAS No. :	4767-03-7	MDL No. :	MFCD00004199
Formula :	C5H10O4	Boiling Point :	No data available
Linear Structure Formula :	HOCOC(CH3)(CH2OH)2	InChI Key :	PTBDIHRZYDMNKB-UHFFFAOYSA-N
M.W :	134.13	Pubchem ID :	78501
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	29.98
TPSA :	77.76 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) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-1.25
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-0.77
Consensus Log Po/w :	-0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.31
Solubility :	276.0 mg/ml ; 2.06 mol/l
Class :	Highly soluble
Log S (Ali) :	0.11
Solubility :	174.0 mg/ml ; 1.3 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.68
Solubility :	648.0 mg/ml ; 4.83 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.26

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

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