1-(Pyridin-3-yl)-1,4-diazepane

Introduction

CAS No. :	223796-20-1	MDL No. :	MFCD06409205
Formula :	C10H15N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JBOVXXZNZSULJJ-UHFFFAOYSA-N
M.W :	177.25	Pubchem ID :	10654891
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.4
TPSA :	28.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.12
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.03 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (Ali) :	-0.85
Solubility :	25.1 mg/ml ; 0.142 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.282 mg/ml ; 0.00159 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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