2-(N-(5-Chloro-2-methylphenyl)methylsulfonamido)-N-(2,6-difluorophenyl)acetamide

Introduction

CAS No. :	708219-39-0	MDL No. :	MFCD04376899
Formula :	C16H15ClF2N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAOBCCBUTHNTFO-UHFFFAOYSA-N
M.W :	388.82	Pubchem ID :	2210370
Synonyms :	BRD6125	Chemical Name :	2-(N-(5-Chloro-2-methylphenyl)methylsulfonamido)-N-(2,6-difluorophenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.34
TPSA :	74.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	3.37

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 :	0.0241 mg/ml ; 0.0000621 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.015 mg/ml ; 0.0000387 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.46
Solubility :	0.000134 mg/ml ; 0.000000345 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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