2-BUtoxytetrahydro-2H-pyran

Introduction

CAS No. :	1927-68-0	MDL No. :	MFCD31807279
Formula :	C9H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVHNQFALNKRKQY-UHFFFAOYSA-N
M.W :	158.24	Pubchem ID :	263176
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.43
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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.19
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	1.83 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	0.972 mg/ml ; 0.00615 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.11
Solubility :	1.24 mg/ml ; 0.00782 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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