2-Naphthonitrile

Introduction

CAS No. :	613-46-7	MDL No. :	MFCD00016807
Formula :	C11H7N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZKDTTQQTKDXLH-UHFFFAOYSA-N
M.W :	153.18	Pubchem ID :	11944
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.66
TPSA :	23.79 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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.48
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.123 mg/ml ; 0.000804 mol/l
Class :	Soluble
Log S (Ali) :	-2.83
Solubility :	0.226 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.011 mg/ml ; 0.0000721 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

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

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