2-Hydroxytetrahydropyran

Introduction

CAS No. :	694-54-2	MDL No. :	MFCD02683093
Formula :	C5H10O2	Boiling Point :	-
Linear Structure Formula :	HO(C5H9O)	InChI Key :	CELWCAITJAEQNL-UHFFFAOYSA-N
M.W :	102.13	Pubchem ID :	136505
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	26.28
TPSA :	29.46 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	19.2 mg/ml ; 0.188 mol/l
Class :	Very soluble
Log S (Ali) :	-0.58
Solubility :	26.6 mg/ml ; 0.26 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	76.2 mg/ml ; 0.746 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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