1,2-Bis(4-methoxyphenyl)ethyne

Introduction

CAS No. :	2132-62-9	MDL No. :	MFCD00025844
Formula :	C16H14O2	Boiling Point :	-
Linear Structure Formula :	(CC6H4OCH3)2	InChI Key :	YKUOFMNGWLZXHA-UHFFFAOYSA-N
M.W :	238.28	Pubchem ID :	617234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.85
TPSA :	18.46 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) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	3.88
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	3.37
Log Po/w (SILICOS-IT) :	3.95
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0179 mg/ml ; 0.0000753 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.97
Solubility :	0.0258 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00131 mg/ml ; 0.00000551 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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