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

Introduction

CAS No. :	14489-75-9	MDL No. :	MFCD00144934
Formula :	C12H13N	Boiling Point :	-
Linear Structure Formula :	C10H7CH2NHCH3	InChI Key :	MQRIUFVBEVFILS-UHFFFAOYSA-N
M.W :	171.24	Pubchem ID :	84474
Synonyms :		Chemical Name :	N-Methyl-1-(naphthalen-1-yl)methanamine

Physicochemical Properties

Num. heavy atoms :	13
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 :	56.52
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.175 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.514 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.91
Solubility :	0.0021 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:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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