N-Acetyl-b-alanine

Introduction

CAS No. :	3025-95-4	MDL No. :	MFCD00037296
Formula :	C5H9NO3	Boiling Point :	-
Linear Structure Formula :	CH3CONHCH2CH2CO2H	InChI Key :	LJLLAWRMBZNPMO-UHFFFAOYSA-N
M.W :	131.13	Pubchem ID :	76406
Synonyms :		Chemical Name :	N-Acetyl-b-alanine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
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) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-0.4
Log Po/w (MLOGP) :	-0.54
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.22
Solubility :	216.0 mg/ml ; 1.64 mol/l
Class :	Highly soluble
Log S (Ali) :	0.05
Solubility :	147.0 mg/ml ; 1.12 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.41
Solubility :	50.4 mg/ml ; 0.385 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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