(R)-Benzyl 2-hydroxy-3-phenylpropanoate

Introduction

CAS No. :	7622-22-2	MDL No. :	MFCD00674062
Formula :	C16H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFULYMQQCZRWQB-OAHLLOKOSA-N
M.W :	256.30	Pubchem ID :	9992574
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.76
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	2.77
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.112 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0659 mg/ml ; 0.000257 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.0033 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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