1,4-Oxazepane hydrochloride

Introduction

CAS No. :	178312-62-4	MDL No. :	MFCD02683070
Formula :	C5H12ClNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LJRCWNIWOVZLKS-UHFFFAOYSA-N
M.W :	137.61	Pubchem ID :	23090214
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
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 :	38.8
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	12.0 mg/ml ; 0.0874 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	34.6 mg/ml ; 0.251 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	14.3 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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