1,3-Dicyclohexylurea

Introduction

CAS No. :	2387-23-7	MDL No. :	MFCD00003829
Formula :	C13H24N2O	Boiling Point :	-
Linear Structure Formula :	OC(NHC6H11)2	InChI Key :	ADFXKUOMJKEIND-UHFFFAOYSA-N
M.W :	224.34	Pubchem ID :	4277
Synonyms :	N,N'-Dicyclohexylurea;NSC 17013;DCU

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.57
TPSA :	41.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.274 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.62
Solubility :	0.0536 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.345 mg/ml ; 0.00154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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