2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline hydrochloride

Introduction

CAS No. :	611-75-6	MDL No. :	MFCD00056626
Formula :	C14H21Br2ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCDKONUHZNTQPY-UHFFFAOYSA-N
M.W :	412.59	Pubchem ID :	5702220
Synonyms :	Bromhexine hydrochloride	Chemical Name :	2,4-Dibromo-6-((cyclohexyl(methyl)amino)methyl)aniline hydrochloride

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.61
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.07
Log Po/w (WLOGP) :	5.22
Log Po/w (MLOGP) :	4.07
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.63
Solubility :	0.000972 mg/ml ; 0.00000236 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.43
Solubility :	0.00154 mg/ml ; 0.00000374 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00233 mg/ml ; 0.00000564 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.09

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:

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