1,3-Bis(3-(dimethylamino)propyl)urea

Introduction

CAS No. :	52338-87-1	MDL No. :	MFCD18970150
Formula :	C11H26N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCQPNTOQFPJCMF-UHFFFAOYSA-N
M.W :	230.35	Pubchem ID :	104163
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.98
TPSA :	47.61 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	45.0 mg/ml ; 0.195 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	44.2 mg/ml ; 0.192 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.59
Solubility :	0.592 mg/ml ; 0.00257 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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