N-Acetyl-D-phenylalanine

Introduction

CAS No. :	10172-89-1	MDL No. :	MFCD00002664
Formula :	C11H13NO3	Boiling Point :	-
Linear Structure Formula :	C6H5CH2CH(COOH)NHCOCH3	InChI Key :	CBQJSKKFNMDLON-SNVBAGLBSA-N
M.W :	207.23	Pubchem ID :	101184
Synonyms :		Chemical Name :	N-Acetyl-D-phenylalanine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.41
TPSA :	66.4 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.82
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.22
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	4.36 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	2.55 mg/ml ; 0.0123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.499 mg/ml ; 0.00241 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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