N-(2-Chloropyrimidin-5-yl)-3,4-difluorobenzamide

Introduction

CAS No. :	582323-16-8	MDL No. :	MFCD20926351
Formula :	C11H6ClF2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IIBSHMFXVWTQSJ-UHFFFAOYSA-N
M.W :	269.63	Pubchem ID :	10149311
Synonyms :		Chemical Name :	N-(2-Chloropyrimidin-5-yl)-3,4-difluorobenzamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.17
TPSA :	54.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.173 mg/ml ; 0.000641 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.278 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00122 mg/ml ; 0.00000452 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.93

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

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