1,4-Diazabicyclo[2.1.1]hexane

Introduction

CAS No. :	397864-25-4	MDL No. :	MFCD27996804
Formula :	C4H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UOLVJRQJDZMNDG-UHFFFAOYSA-N
M.W :	84.12	Pubchem ID :	20568216
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.74
TPSA :	6.48 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	-1.23
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.39
Solubility :	34.5 mg/ml ; 0.41 mol/l
Class :	Very soluble
Log S (Ali) :	0.27
Solubility :	157.0 mg/ml ; 1.87 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.46
Solubility :	240.0 mg/ml ; 2.86 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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