1-Ethynylnaphthalene

Introduction

CAS No. :	15727-65-8	MDL No. :	MFCD02093737
Formula :	C12H8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCZUXEWWARACSP-UHFFFAOYSA-N
M.W :	152.19	Pubchem ID :	123357
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.88
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.75
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	4.75
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0263 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-3.44
Solubility :	0.0549 mg/ml ; 0.000361 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0111 mg/ml ; 0.0000728 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.57

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine