2-((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)acetic acid

Introduction

CAS No. :	5704-04-1	MDL No. :	MFCD00004277
Formula :	C6H13NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEQKRHFRPICQDD-UHFFFAOYSA-N
M.W :	179.17	Pubchem ID :	79784
Synonyms :		Chemical Name :	2-((1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)amino)acetic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	39.05
TPSA :	110.02 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-5.06
Log Po/w (WLOGP) :	-2.62
Log Po/w (MLOGP) :	-4.32
Log Po/w (SILICOS-IT) :	-1.57
Consensus Log Po/w :	-2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.63
Solubility :	76900.0 mg/ml ; 429.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.39
Solubility :	439000.0 mg/ml ; 2450.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.75
Solubility :	1010.0 mg/ml ; 5.66 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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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