1-Ethoxy-4-(p-tolylethynyl)benzene

Introduction

CAS No. :	116903-46-9	MDL No. :	MFCD01817758
Formula :	C17H16O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DURDZFYGFXPFAV-UHFFFAOYSA-N
M.W :	236.31	Pubchem ID :	1203167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.13
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) :	-4.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	4.64
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	4.8
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00608 mg/ml ; 0.0000257 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.56
Solubility :	0.00651 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.92
Solubility :	0.000282 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.35

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

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