4-(tert-Butoxycarbonyl)-1,4-oxazepane-2-carboxylic acid

Introduction

CAS No. :	1141669-61-5	MDL No. :	MFCD11656815
Formula :	C11H19NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	245.27	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.26
TPSA :	76.07 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) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.72
Log Po/w (WLOGP) :	0.72
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	6.91 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	3.12 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	99.0 mg/ml ; 0.404 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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