2-Naphthylacetonitrile

Introduction

CAS No. :	7498-57-9	MDL No. :	MFCD00004122
Formula :	C12H9N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPCWDVLDJVZIHA-UHFFFAOYSA-N
M.W :	167.21	Pubchem ID :	82008
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.47
TPSA :	23.79 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.91
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.129 mg/ml ; 0.000772 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.208 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.56
Solubility :	0.00465 mg/ml ; 0.0000278 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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