N1,N1'-(Propane-1,3-diyl)bis(ethane-1,2-diamine)

Introduction

CAS No. :	4741-99-5	MDL No. :	MFCD00008174
Formula :	C7H20N4	Boiling Point :	No data available
Linear Structure Formula :	(NHCH2CH2CH2NH(CH2CH2NH2)2)	InChI Key :	UWMHHZFHBCYGCV-UHFFFAOYSA-N
M.W :	160.26	Pubchem ID :	78479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	46.78
TPSA :	76.1 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	-2.16
Log Po/w (WLOGP) :	-1.53
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	-0.65
Consensus Log Po/w :	-0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.06
Solubility :	1820.0 mg/ml ; 11.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.09
Solubility :	1980.0 mg/ml ; 12.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.31 mg/ml ; 0.00817 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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