1,4-Diazepane

Introduction

CAS No. :	505-66-8	MDL No. :	MFCD00006933
Formula :	C5H12N2	Boiling Point :	-
Linear Structure Formula :	N2H2(CH2)5	InChI Key :	FQUYSHZXSKYCSY-UHFFFAOYSA-N
M.W :	100.16	Pubchem ID :	68163
Synonyms :		Chemical Name :	1,4-Diazepane

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.47
TPSA :	24.06 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	-1.19
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	71.6 mg/ml ; 0.714 mol/l
Class :	Very soluble
Log S (Ali) :	0.46
Solubility :	290.0 mg/ml ; 2.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	5.11 mg/ml ; 0.0511 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2923
Hazard Statements:	H311-H314	Packing Group:	Ⅱ
GHS Pictogram:

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