623-76-7|1,3-Diethylurea

Introduction

CAS No. :	623-76-7	MDL No. :	MFCD00009028
Formula :	C5H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZWAVGZYKJNOTPX-UHFFFAOYSA-N
M.W :	116.16	Pubchem ID :	12194
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.34
TPSA :	41.13 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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	0.33
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	50.8 mg/ml ; 0.437 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	35.2 mg/ml ; 0.303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	4.01 mg/ml ; 0.0345 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

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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