4-(N-(4-Cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-N-hydroxyben

Introduction

CAS No. :	1456632-41-9	MDL No. :	MFCD30718177
Formula :	C29H28F5N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QPSUYVALAOXFGL-UHFFFAOYSA-N
M.W :	625.61	Pubchem ID :	72550504
Synonyms :		Chemical Name :	4-(N-(4-Cyclohexylbenzyl)-2-(2,3,4,5,6-pentafluoro-N-methylphenylsulfonamido)acetamido)-N-hydroxybenzamide

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.31
Num. rotatable bonds :	11
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	146.06
TPSA :	115.4 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	8.43
Log Po/w (MLOGP) :	4.92
Log Po/w (SILICOS-IT) :	4.94
Consensus Log Po/w :	5.42

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.75
Solubility :	0.000112 mg/ml ; 0.000000178 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.65
Solubility :	0.000014 mg/ml ; 0.0000000223 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.1
Solubility :	0.0000005 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.93

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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