1-(2-Hydroxyethyl)urea

Introduction

CAS No. :	2078-71-9	MDL No. :	MFCD00059080
Formula :	C3H8N2O2	Boiling Point :	-
Linear Structure Formula :	HOCH2CH2NHC(O)NH2	InChI Key :	CLAHOZSYMRNIPY-UHFFFAOYSA-N
M.W :	104.11	Pubchem ID :	73984
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	23.79
TPSA :	75.35 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) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.38
Log Po/w (XLOGP3) :	-1.72
Log Po/w (WLOGP) :	-1.35
Log Po/w (MLOGP) :	-1.29
Log Po/w (SILICOS-IT) :	-1.45
Consensus Log Po/w :	-1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.8
Solubility :	651.0 mg/ml ; 6.25 mol/l
Class :	Highly soluble
Log S (Ali) :	0.65
Solubility :	466.0 mg/ml ; 4.48 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.32
Solubility :	216.0 mg/ml ; 2.07 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.02

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

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