Benzyl 1,4-diazepane-1-carboxylate

Introduction

CAS No. :	117009-97-9	MDL No. :	MFCD01863703
Formula :	C13H18N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BXDQJVDEALOIQW-UHFFFAOYSA-N
M.W :	234.29	Pubchem ID :	4384955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	73.34
TPSA :	41.57 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.77 mg/ml ; 0.00756 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	3.77 mg/ml ; 0.0161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.125 mg/ml ; 0.000532 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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

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