(2R,3S)-Ethyl 2-amino-3-hydroxy-3-(4-(methylsulfonyl)phenyl)propanoate

Introduction

CAS No. :	36983-12-7	MDL No. :	MFCD08274466
Formula :	C12H17NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEEHCOWSYFANRT-MNOVXSKESA-N
M.W :	287.33	Pubchem ID :	11833038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.88
TPSA :	115.07 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) :	-8.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	-0.31
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	15.7 mg/ml ; 0.0545 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	6.49 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	1.29 mg/ml ; 0.00448 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.9

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:

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