N-Acetyl-DL-alanine

Introduction

CAS No. :	1115-69-1	MDL No. :	MFCD00037238
Formula :	C5H9NO3	Boiling Point :	No data available
Linear Structure Formula :	CH3CHNH(COCH3)COOH	InChI Key :	KTHDTJVBEPMMGL-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	7345
Synonyms :		Chemical Name :	N-Acetyl-DL-alanine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	30.92
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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.09
Solubility :	162.0 mg/ml ; 1.24 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.04
Solubility :	119.0 mg/ml ; 0.906 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	119.0 mg/ml ; 0.91 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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

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