3-Hydroxy-2,2-dimethylpropanoic acid

Introduction

CAS No. :	4835-90-9	MDL No. :	MFCD00059953
Formula :	C5H10O3	Boiling Point :	No data available
Linear Structure Formula :	HOCH2C(CH3)2CO2H	InChI Key :	RDFQSFOGKVZWKF-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	78548
Synonyms :

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 :	28.82
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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.8
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	44.8 mg/ml ; 0.379 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	22.1 mg/ml ; 0.187 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 :	1.23

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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