N-(2-Hydroxyethyl)-1,3-propanediamine

Introduction

CAS No. :	4461-39-6	MDL No. :	MFCD00025617
Formula :	C5H14N2O	Boiling Point :	-
Linear Structure Formula :	HOCH2CH2NHC3H6NH2	InChI Key :	GHKSKVKCKMGRDU-UHFFFAOYSA-N
M.W :	118.18	Pubchem ID :	78211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	32.82
TPSA :	58.28 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	-1.47
Log Po/w (WLOGP) :	-1.08
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	-0.52
Consensus Log Po/w :	-0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.68
Solubility :	570.0 mg/ml ; 4.82 mol/l
Class :	Highly soluble
Log S (Ali) :	0.75
Solubility :	665.0 mg/ml ; 5.63 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	12.7 mg/ml ; 0.107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

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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