1-Methyl-1,4-diazepane

Introduction

CAS No. :	4318-37-0	MDL No. :	MFCD00059810
Formula :	C6H14N2	Boiling Point :	-
Linear Structure Formula :	(CH2)3NH(CH2)2N(CH3)	InChI Key :	FXHRAKUEZPSMLJ-UHFFFAOYSA-N
M.W :	114.19	Pubchem ID :	228349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.37
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	-0.85
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	57.8 mg/ml ; 0.506 mol/l
Class :	Very soluble
Log S (Ali) :	0.54
Solubility :	399.0 mg/ml ; 3.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	11.8 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Danger	Class:	8,3
Precautionary Statements:	P501-P270-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338-P310-P403+P235-P405	UN#:	2920
Hazard Statements:	H302-H314-H225	Packing Group:	Ⅱ
GHS Pictogram:

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