Methyl 3-hydroxy-2,2-dimethylpropanoate

Introduction

CAS No. :	14002-80-3	MDL No. :	MFCD00009707
Formula :	C6H12O3	Boiling Point :	No data available
Linear Structure Formula :	C(CH3)2CH2OHCO2CH3	InChI Key :	KJRFTNVYOAGTHK-UHFFFAOYSA-N
M.W :	132.16	Pubchem ID :	84152
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.14
TPSA :	46.53 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	0.3
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.65
Solubility :	29.6 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	19.1 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	35.2 mg/ml ; 0.267 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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

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