(S)-2-(Dimethylamino)propanoic acid

Introduction

CAS No. :	2812-31-9	MDL No. :	MFCD00154416
Formula :	C5H11NO2	Boiling Point :	-
Linear Structure Formula :	HN(CH3)2CH(CH3)COO	InChI Key :	QCYOIFVBYZNUNW-BYPYZUCNSA-N
M.W :	117.15	Pubchem ID :	5488191
Synonyms :		Chemical Name :	(S)-2-(Dimethylamino)propanoic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	30.82
TPSA :	40.54 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) :	-8.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	-2.02
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.75
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.84
Solubility :	807.0 mg/ml ; 6.89 mol/l
Class :	Highly soluble
Log S (Ali) :	1.69
Solubility :	5790.0 mg/ml ; 49.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.25
Solubility :	210.0 mg/ml ; 1.79 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

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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