N-Methyl-1-(naphthalen-1-yl)methanamine hydrochloride

Introduction

CAS No. :	65473-13-4	MDL No. :	MFCD00012555
Formula :	C12H14ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BVJVHPKFDIYQOU-UHFFFAOYSA-N
M.W :	207.70	Pubchem ID :	16211748
Synonyms :		Chemical Name :	N-Methyl-1-(naphthalen-1-yl)methanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.49
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0429 mg/ml ; 0.000206 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.09 mg/ml ; 0.000433 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.00255 mg/ml ; 0.0000123 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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:

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