N-(3,5-Bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide

Introduction

CAS No. :	978-62-1	MDL No. :	MFCD00218820
Formula :	C15H8ClF6NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHILCFMQWMQVAL-UHFFFAOYSA-N
M.W :	383.67	Pubchem ID :	5081913
Synonyms :	IKK2 Inhibitor V	Chemical Name :	N-(3,5-Bis(trifluoromethyl)phenyl)-5-chloro-2-hydroxybenzamide

Physicochemical Properties

Num. heavy atoms :	25
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 :	77.69
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	5.82
Log Po/w (WLOGP) :	7.45
Log Po/w (MLOGP) :	4.69
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	5.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.000471 mg/ml ; 0.00000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.63
Solubility :	0.0000907 mg/ml ; 0.000000236 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.0000832 mg/ml ; 0.000000217 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.07

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

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