1,3-Oxazinane

Introduction

CAS No. :	14558-49-7	MDL No. :	MFCD13191587
Formula :	C4H9NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LQPOOAJESJYDLS-UHFFFAOYSA-N
M.W :	87.12	Pubchem ID :	287364
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
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 :	27.03
TPSA :	21.26 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.12
Log Po/w (WLOGP) :	-0.43
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	43.2 mg/ml ; 0.496 mol/l
Class :	Very soluble
Log S (Ali) :	0.13
Solubility :	117.0 mg/ml ; 1.34 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	18.3 mg/ml ; 0.21 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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