1-(3,4-Difluorophenyl)-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea

Introduction

CAS No. :	1443246-62-5	MDL No. :	MFCD27977571
Formula :	C17H14F2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IEKSMUSSYJUQMY-UHFFFAOYSA-N
M.W :	328.32	Pubchem ID :	56642816
Synonyms :	VU 0456810;CID 56642816	Chemical Name :	1-(3,4-Difluorophenyl)-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.06
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.17
TPSA :	58.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	2.66
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0205 mg/ml ; 0.0000623 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.0162 mg/ml ; 0.0000493 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.000126 mg/ml ; 0.000000384 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine