3,6-Dihydro-2H-pyran

Introduction

CAS No. :	3174-74-1	MDL No. :	MFCD17171194
Formula :	C5H8O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MUGSKSNNEORSJG-UHFFFAOYSA-N
M.W :	84.12	Pubchem ID :	520540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	24.65
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	12.0 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (Ali) :	-0.54
Solubility :	24.0 mg/ml ; 0.286 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	31.3 mg/ml ; 0.372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P235-P240-P241-P242-P243-P260-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P370+P378-P403-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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