2-(Prop-2-yn-1-yloxy)tetrahydro-2H-pyran

Introduction

CAS No. :	6089-04-9	MDL No. :	MFCD00006604
Formula :	C8H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQAXHIGPGBPPFU-UHFFFAOYSA-N
M.W :	140.18	Pubchem ID :	98609
Synonyms :		Chemical Name :	2-(Prop-2-yn-1-yloxy)tetrahydro-2H-pyran

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.79
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	8.09 mg/ml ; 0.0577 mol/l
Class :	Very soluble
Log S (Ali) :	-1.03
Solubility :	13.1 mg/ml ; 0.0937 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	14.7 mg/ml ; 0.105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.6

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

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