N,N'-Bis(hydroxymethyl)urea

Introduction

CAS No. :	140-95-4	MDL No. :	MFCD00014414
Formula :	C3H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUBQYFYWUJJAAK-UHFFFAOYSA-N
M.W :	120.11	Pubchem ID :	8827
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	4.0
Molar Refractivity :	25.05
TPSA :	81.59 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) :	-8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.4
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	-1.81
Log Po/w (MLOGP) :	-1.72
Log Po/w (SILICOS-IT) :	-1.8
Consensus Log Po/w :	-1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.81
Solubility :	781.0 mg/ml ; 6.51 mol/l
Class :	Highly soluble
Log S (Ali) :	0.6
Solubility :	482.0 mg/ml ; 4.01 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.46
Solubility :	344.0 mg/ml ; 2.86 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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