H-Phe(4-Ac)-OH

Introduction

CAS No. :	122555-04-8	MDL No. :	MFCD06659983
Formula :	C11H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZXSBHXZKWRIEIA-JTQLQIEISA-N
M.W :	207.23	Pubchem ID :	6420123
Synonyms :	L-4-Acetylphenylalanine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.7
TPSA :	80.39 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) :	-8.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-1.42
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	-1.45
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.26
Solubility :	113.0 mg/ml ; 0.547 mol/l
Class :	Very soluble
Log S (Ali) :	0.23
Solubility :	355.0 mg/ml ; 1.71 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.28 mg/ml ; 0.00619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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