85-98-3 1,3-Diethyl-1,3-diphenylurea

Introduction

CAS No. :	85-98-3	MDL No. :	MFCD00035794
Formula :	C17H20N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PZIMIYVOZBTARW-UHFFFAOYSA-N
M.W :	268.35	Pubchem ID :	6828
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.58
TPSA :	23.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.96
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0418 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0466 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00203 mg/ml ; 0.00000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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