1-tert-Butyl 4-ethyl azepane-1,4-dicarboxylate

Introduction

CAS No. :	912444-90-7	MDL No. :	MFCD18088889
Formula :	C14H25NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGYFVOHWJYYBER-UHFFFAOYSA-N
M.W :	271.35	Pubchem ID :	66751951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	77.11
TPSA :	55.84 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.859 mg/ml ; 0.00316 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.28 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	2.51 mg/ml ; 0.00925 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

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

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