1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)urea

Introduction

CAS No. :	2165324-62-7	MDL No. :	MFCD32667017
Formula :	C15H8ClF5N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHPYXCLUNMOJOB-UHFFFAOYSA-N
M.W :	394.68	Pubchem ID :	132190620
Synonyms :		Chemical Name :	1-(4-Chloro-3-(trifluoromethyl)phenyl)-3-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)urea

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.38
TPSA :	59.59 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.58
Log Po/w (WLOGP) :	6.94
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	4.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.18
Solubility :	0.00258 mg/ml ; 0.00000655 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.56
Solubility :	0.0011 mg/ml ; 0.00000278 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.0000795 mg/ml ; 0.000000201 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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