Methyl N-acetyl-L-phenylalaninate

Introduction

CAS No. :	3618-96-0	MDL No. :	MFCD00066060
Formula :	C12H15NO3	Boiling Point :	-
Linear Structure Formula :	C6H5CH2CH(NHCOCH3)COOCH3	InChI Key :	IKGHIFGXPVLPFD-NSHDSACASA-N
M.W :	221.25	Pubchem ID :	704002
Synonyms :		Chemical Name :	Methyl N-acetyl-L-phenylalaninate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.73
TPSA :	55.4 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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.7 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	4.74 mg/ml ; 0.0214 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.105 mg/ml ; 0.000476 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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