1-Naphthaleneacetamide

Introduction

CAS No. :	86-86-2	MDL No. :	MFCD00004047
Formula :	C12H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XFNJVKMNNVCYEK-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	6861
Synonyms :		Chemical Name :	1-Naphthaleneacetamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.63
TPSA :	43.09 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.76 mg/ml ; 0.00411 mol/l
Class :	Soluble
Log S (Ali) :	-2.11
Solubility :	1.45 mg/ml ; 0.00783 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0158 mg/ml ; 0.0000855 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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