(S)-2-Acetoxy-3-phenylpropanoic acid

Introduction

CAS No. :	33173-31-8	MDL No. :	MFCD10567449
Formula :	C11H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLUWDAHVYCOUSR-JTQLQIEISA-N
M.W :	208.21	Pubchem ID :	11830633
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.69
TPSA :	63.6 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.41 mg/ml ; 0.00679 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.465 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.03 mg/ml ; 0.00493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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