N-Phenyl-1-naphthylamine

Introduction

CAS No. :	90-30-2	MDL No. :	MFCD00003878
Formula :	C16H13N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQVWYOYUZDUNRW-UHFFFAOYSA-N
M.W :	219.28	Pubchem ID :	7013
Synonyms :		Chemical Name :	N-Phenyl-1-naphthylamine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.49
TPSA :	12.03 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) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	4.58
Log Po/w (MLOGP) :	4.19
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.00853 mg/ml ; 0.0000389 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.16
Solubility :	0.0151 mg/ml ; 0.0000688 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.65
Solubility :	0.0000493 mg/ml ; 0.000000225 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.82

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P314-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H317-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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