(1S,2S,3R,4S,5S)-5-Amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol

Introduction

CAS No. :	83465-22-9	MDL No. :	MFCD07773061
Formula :	C7H15NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VDLOJRUTNRJDJO-ZYNSJIGGSA-N
M.W :	193.20	Pubchem ID :	174312
Synonyms :		Chemical Name :	(1S,2S,3R,4S,5S)-5-Amino-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetraol

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	42.2
TPSA :	127.17 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.03
Log Po/w (XLOGP3) :	-3.3
Log Po/w (WLOGP) :	-3.48
Log Po/w (MLOGP) :	-2.81
Log Po/w (SILICOS-IT) :	-2.49
Consensus Log Po/w :	-2.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.11
Solubility :	2470.0 mg/ml ; 12.8 mol/l
Class :	Highly soluble
Log S (Ali) :	1.2
Solubility :	3080.0 mg/ml ; 15.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.21
Solubility :	31400.0 mg/ml ; 163.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.38

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:

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