1-Benzyl-1,4-diazepane

Introduction

CAS No. :	4410-12-2	MDL No. :	MFCD00800858
Formula :	C12H18N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JTJTYCPQUOROFM-UHFFFAOYSA-N
M.W :	190.28	Pubchem ID :	228365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.86
TPSA :	15.27 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	0.57
Log Po/w (MLOGP) :	1.74
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.43 mg/ml ; 0.0075 mol/l
Class :	Soluble
Log S (Ali) :	-1.39
Solubility :	7.81 mg/ml ; 0.041 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.05 mg/ml ; 0.000263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

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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