1-Ethynyl-4-propoxybenzene

Introduction

CAS No. :	39604-97-2	MDL No. :	MFCD00173879
Formula :	C11H12O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMKZRVMAECEGMV-UHFFFAOYSA-N
M.W :	160.21	Pubchem ID :	2775123
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.48
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.179 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.179 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.4
Solubility :	0.0631 mg/ml ; 0.000394 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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