1-Methoxy-4-((4-propylphenyl)ethynyl)benzene

Introduction

CAS No. :	39969-26-1	MDL No. :	MFCD04038795
Formula :	C18H18O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPCKVHHCQBJJIS-UHFFFAOYSA-N
M.W :	250.34	Pubchem ID :	22908548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.94
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.87
Log Po/w (XLOGP3) :	5.25
Log Po/w (WLOGP) :	4.13
Log Po/w (MLOGP) :	4.51
Log Po/w (SILICOS-IT) :	5.18
Consensus Log Po/w :	4.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00269 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.19
Solubility :	0.00161 mg/ml ; 0.00000641 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000118 mg/ml ; 0.000000471 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
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