1,1-Dimethylurea

Introduction

CAS No. :	598-94-7	MDL No. :	MFCD00007959
Formula :	C3H8N2O	Boiling Point :	No data available
Linear Structure Formula :	CONH2N(CH3)2	InChI Key :	YBBLOADPFWKNGS-UHFFFAOYSA-N
M.W :	88.11	Pubchem ID :	11737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.73
TPSA :	46.33 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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-1.49
Consensus Log Po/w :	-0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.22
Solubility :	145.0 mg/ml ; 1.64 mol/l
Class :	Highly soluble
Log S (Ali) :	0.36
Solubility :	201.0 mg/ml ; 2.28 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.52
Solubility :	292.0 mg/ml ; 3.32 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine