3-Aminopropanoic acid

Introduction

CAS No. :	107-95-9	MDL No. :	MFCD00008200
Formula :	C3H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCMIRNVEIXFBKS-UHFFFAOYSA-N
M.W :	89.09	Pubchem ID :	239
Synonyms :	2-Carboxyethylamine;3-Aminopropanoic acid;beta-Alanine	Chemical Name :	3-Aminopropanoic acid

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	21.01
TPSA :	63.32 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) :	-9.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-3.05
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	-0.87
Consensus Log Po/w :	-0.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.66
Solubility :	4080.0 mg/ml ; 45.8 mol/l
Class :	Highly soluble
Log S (Ali) :	2.28
Solubility :	17100.0 mg/ml ; 192.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.4
Solubility :	221.0 mg/ml ; 2.48 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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