Benzyl 2-hydroxy-2-methylpropanoate

Introduction

CAS No. :	19444-23-6	MDL No. :	MFCD21641337
Formula :	C11H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KLUBEEQODOBJQB-UHFFFAOYSA-N
M.W :	194.23	Pubchem ID :	13908920
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.12
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.64 mg/ml ; 0.00844 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.42 mg/ml ; 0.0073 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.351 mg/ml ; 0.00181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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