N,N-di-N-butylethylenediamine

Introduction

CAS No. :	3529-09-7	MDL No. :	MFCD00042827
Formula :	C10H24N2	Boiling Point :	-
Linear Structure Formula :	(C4H9)2NC2H4NH2	InChI Key :	PWNDYKKNXVKQJO-UHFFFAOYSA-N
M.W :	172.31	Pubchem ID :	77062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.79
TPSA :	29.26 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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	5.12 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (Ali) :	-2.05
Solubility :	1.52 mg/ml ; 0.00883 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.235 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.34

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P370+P378-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H227-H314	Packing Group:	Ⅲ
GHS Pictogram:

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