(2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentaol 2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carbox

Introduction

CAS No. :	951395-08-7	MDL No. :	MFCD28502032
Formula :	C21H24Cl2N2O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DQJDBUPLRMRBAB-WZTVWXICSA-N
M.W :	503.33	Pubchem ID :	24970412
Synonyms :	Fx-1006A	Chemical Name :	(2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentaol 2-(3,5-dichlorophenyl)benzo[d]oxazole-6-carboxylate

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	7.0
Molar Refractivity :	120.8
TPSA :	176.51 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) :	-10.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	-1.43
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	-1.72
Consensus Log Po/w :	0.38

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	6.82 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	8.47 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.55
Solubility :	17800.0 mg/ml ; 35.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.7

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P281-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H360	Packing Group:	Ⅲ
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