1-(5-Phenylpyridin-3-yl)-1,4-diazepane

Introduction

CAS No. :	223796-38-1	MDL No. :	MFCD27956143
Formula :	C16H19N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YAWZOEAWIFAGIV-UHFFFAOYSA-N
M.W :	253.34	Pubchem ID :	10777277
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	85.84
TPSA :	28.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.162 mg/ml ; 0.000638 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.749 mg/ml ; 0.00296 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00121 mg/ml ; 0.00000476 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

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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