1-(6-Aminonaphthalen-2-yl)ethanone

Introduction

CAS No. :	7470-88-4	MDL No. :	MFCD20693622
Formula :	C12H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNLSPLHVEKEGGK-UHFFFAOYSA-N
M.W :	185.22	Pubchem ID :	345127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.55
TPSA :	43.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.282 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.363 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0165 mg/ml ; 0.0000891 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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