1,9-Diaminononane

Introduction

CAS No. :	646-24-2	MDL No. :	MFCD00008251
Formula :	C9H22N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXJVFQLYZSNZBT-UHFFFAOYSA-N
M.W :	158.28	Pubchem ID :	69534
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.79
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	5.83 mg/ml ; 0.0368 mol/l
Class :	Very soluble
Log S (Ali) :	-2.52
Solubility :	0.476 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.256 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.39

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P301+P312+P330-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	3259
Hazard Statements:	H302-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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