tert-Butyl 5-oxo-1,4-diazepane-1-carboxylate

Introduction

CAS No. :	190900-21-1	MDL No. :	MFCD04115319
Formula :	C10H18N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GLJYPTWEXBUATJ-UHFFFAOYSA-N
M.W :	214.26	Pubchem ID :	22617736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.51
TPSA :	58.64 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.05
Solubility :	19.0 mg/ml ; 0.0886 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	25.9 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.45
Solubility :	7.57 mg/ml ; 0.0353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

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

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