N-Methyl-3-phenoxyaniline

Introduction

CAS No. :	13024-17-4	MDL No. :	MFCD06738789
Formula :	C13H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FKZGXKPPJDVPEP-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	20671645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.26
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	3.33
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0174 mg/ml ; 0.0000874 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0109 mg/ml ; 0.0000546 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00159 mg/ml ; 0.00000798 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	2735
Hazard Statements:	H302-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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