1-(5-Chloro-2-hydroxyphenyl)-3-(2-chloro-5-(trifluoromethyl)phenyl)urea

Introduction

CAS No. :	501684-93-1	MDL No. :	MFCD11100189
Formula :	C14H9Cl2F3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUDXRNQPVSMGDW-UHFFFAOYSA-N
M.W :	365.13	Pubchem ID :	310378
Synonyms :	NSC 213859	Chemical Name :	1-(5-Chloro-2-hydroxyphenyl)-3-(2-chloro-5-(trifluoromethyl)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.21
TPSA :	61.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	6.13
Log Po/w (MLOGP) :	4.3
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00882 mg/ml ; 0.0000242 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.89
Solubility :	0.00474 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.46
Solubility :	0.000127 mg/ml ; 0.000000347 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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