2-Acetamido-3-(methylamino)propanoic acid

Introduction

CAS No. :	119945-11-8	MDL No. :	MFCD18824119
Formula :	C6H12N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAIDTRITGXTLRV-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	17788645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.53
TPSA :	78.43 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) :	-9.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	-3.54
Log Po/w (WLOGP) :	-1.2
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-1.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.73
Solubility :	8550.0 mg/ml ; 53.4 mol/l
Class :	Highly soluble
Log S (Ali) :	2.48
Solubility :	47800.0 mg/ml ; 299.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	48.1 mg/ml ; 0.301 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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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