1-(4-Methoxybenzyl)urea

Introduction

CAS No. :	54582-35-3	MDL No. :	MFCD01314623
Formula :	C9H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WEYDYKHFODVPIK-UHFFFAOYSA-N
M.W :	180.20	Pubchem ID :	851839
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.81
TPSA :	64.35 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	6.03 mg/ml ; 0.0334 mol/l
Class :	Very soluble
Log S (Ali) :	-1.63
Solubility :	4.23 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.57
Solubility :	0.485 mg/ml ; 0.00269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

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

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