4-Acetyl-L-phenylalanine Hydrochloride

Introduction

CAS No. :	20299-31-4	MDL No. :	MFCD12911919
Formula :	C11H14ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZRAOLAVYBTWGD-PPHPATTJSA-N
M.W :	243.69	Pubchem ID :	53487036
Synonyms :		Chemical Name :	4-Acetyl-L-phenylalanine Hydrochloride

Physicochemical Properties

Num. heavy atoms :	16
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 :	62.66
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) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.62
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	-1.17
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.97
Solubility :	25.9 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	61.8 mg/ml ; 0.254 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.51 mg/ml ; 0.00619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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