2-Vinylnaphthalene

Introduction

CAS No. :	827-54-3	MDL No. :	MFCD00004125
Formula :	C12H10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXYAVSFOJVUIHT-UHFFFAOYSA-N
M.W :	154.21	Pubchem ID :	13230
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.04
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.72

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0142 mg/ml ; 0.0000919 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.98
Solubility :	0.0161 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00484 mg/ml ; 0.0000314 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P264-P270-P308+P311-P405-P501	UN#:	N/A
Hazard Statements:	H302-H371	Packing Group:	N/A
GHS Pictogram:

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