(R)-2-(Benzyloxy)propanoic acid

Introduction

CAS No. :	100836-85-9	MDL No. :	MFCD06799065
Formula :	C10H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWAVPOFYNPXXEL-MRVPVSSYSA-N
M.W :	180.20	Pubchem ID :	7000104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.69
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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.02
Solubility :	1.71 mg/ml ; 0.00946 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.25 mg/ml ; 0.00696 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.803 mg/ml ; 0.00446 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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