1,2-Oxazinane hydrochloride

Introduction

CAS No. :	54722-74-6	MDL No. :	MFCD13193208
Formula :	C4H10ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HFGVPVHYMUHFRC-UHFFFAOYSA-N
M.W :	123.58	Pubchem ID :	13010712
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 :	33.99
TPSA :	21.26 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) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.13
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.32
Solubility :	5.94 mg/ml ; 0.0481 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	8.35 mg/ml ; 0.0676 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	26.0 mg/ml ; 0.21 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

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