1-(3,4-Dichlorophenyl)urea

Introduction

CAS No. :	2327-02-8	MDL No. :	MFCD00025417
Formula :	C7H6Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CYESCLHCWJKRKM-UHFFFAOYSA-N
M.W :	205.04	Pubchem ID :	16854
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.06
TPSA :	55.12 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	1.5
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.196 mg/ml ; 0.000958 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0713 mg/ml ; 0.000348 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.108 mg/ml ; 0.000528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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