N-Methylnaphthalen-2-amine

Introduction

CAS No. :	2216-67-3	MDL No. :	MFCD00962475
Formula :	C11H11N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJNQJQRKLLCLMC-UHFFFAOYSA-N
M.W :	157.21	Pubchem ID :	137505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.25
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.113 mg/ml ; 0.000721 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.293 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00499 mg/ml ; 0.0000318 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:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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