N-(4-(tert-Butyl)benzyl)-N-methyl-1-(naphthalen-1-yl)methanamine hydrochloride

Introduction

CAS No. :	101827-46-7	MDL No. :	MFCD00917064
Formula :	C23H28ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJBSAUIFGPSHCN-UHFFFAOYSA-N
M.W :	353.93	Pubchem ID :	443867
Synonyms :	KP363 Hydrochloride;Butenafine (hydrochloride);KP-363;Butenafine Hydrochloride	Chemical Name :	N-(4-(tert-Butyl)benzyl)-N-methyl-1-(naphthalen-1-yl)methanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.15
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.06
Log Po/w (WLOGP) :	6.27
Log Po/w (MLOGP) :	5.46
Log Po/w (SILICOS-IT) :	5.78
Consensus Log Po/w :	4.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.63
Solubility :	0.0000838 mg/ml ; 0.000000237 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.95
Solubility :	0.0000401 mg/ml ; 0.000000113 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.31
Solubility :	0.00000172 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

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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