14216-22-9 (2R,3R,4R,5S)-6-(Ethylamino)hexane-1,2,3,4,5-pentaol

Introduction

CAS No. :	14216-22-9	MDL No. :	MFCD03789564
Formula :	C8H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKXCHOUDIPZROZ-LXGUWJNJSA-N
M.W :	209.24	Pubchem ID :	84266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	49.18
TPSA :	113.18 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) :	-9.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	-2.48
Log Po/w (WLOGP) :	-2.97
Log Po/w (MLOGP) :	-2.08
Log Po/w (SILICOS-IT) :	-1.33
Consensus Log Po/w :	-1.47

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.89
Solubility :	1610.0 mg/ml ; 7.71 mol/l
Class :	Highly soluble
Log S (Ali) :	0.65
Solubility :	925.0 mg/ml ; 4.42 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.14
Solubility :	2890.0 mg/ml ; 13.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

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