(S)-2-Amino-2-(tetrahydro-2H-pyran-4-yl)acetic acid

Introduction

CAS No. :	811842-25-8	MDL No. :	MFCD03419267
Formula :	C7H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XLZJPHKIECMDPG-LURJTMIESA-N
M.W :	159.18	Pubchem ID :	1512541
Synonyms :		Chemical Name :	(S)-2-Amino-2-(tetrahydro-2H-pyran-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.21
TPSA :	72.55 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) :	-9.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-2.77
Log Po/w (WLOGP) :	-0.18
Log Po/w (MLOGP) :	-2.71
Log Po/w (SILICOS-IT) :	0.05
Consensus Log Po/w :	-0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.05
Solubility :	1790.0 mg/ml ; 11.2 mol/l
Class :	Highly soluble
Log S (Ali) :	1.8
Solubility :	10000.0 mg/ml ; 63.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.17
Solubility :	236.0 mg/ml ; 1.48 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine