trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride

Introduction

CAS No. :	23828-92-4	MDL No. :	MFCD00078932
Formula :	C13H19Br2ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNVKOSLOVOTXKF-UHFFFAOYSA-N
M.W :	414.56	Pubchem ID :	108013
Synonyms :	NA-872 hydrochloride;Ambroxol (hydrochloride);Mucosolvan;Ebromin;Duramucal;Ambro-Puren Ambrobeta;Ambril;Abrohexal;NA 872;Ambroxol HCl	Chemical Name :	trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	88.87
TPSA :	58.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.44
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.0101 mg/ml ; 0.0000244 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.34
Solubility :	0.0187 mg/ml ; 0.0000452 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.77
Solubility :	0.00704 mg/ml ; 0.000017 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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