(R)-1,4-Diazabicyclo[4.3.0]nonane

Introduction

CAS No. :	96193-27-0	MDL No. :	MFCD09752820
Formula :	C7H14N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTTATHOUSOIFOQ-SSDOTTSWSA-N
M.W :	126.20	Pubchem ID :	7004239
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	45.06
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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	-0.71
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	23.9 mg/ml ; 0.189 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	116.0 mg/ml ; 0.916 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	14.7 mg/ml ; 0.116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P303+P361+P353-P301+P330+P331-P304+P340-P305+P351+P338-P310-P363-P403+P233-P501	UN#:	3267
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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