3-((3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl)amino)-3-oxopropanoic acid

Introduction

CAS No. :	355129-15-6	MDL No. :	MFCD11045847
Formula :	C18H17Br2NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VPCSYAVXDAUHLT-UHFFFAOYSA-N
M.W :	487.14	Pubchem ID :	10299876
Synonyms :	KB2115	Chemical Name :	3-((3,5-Dibromo-4-(4-hydroxy-3-isopropylphenoxy)phenyl)amino)-3-oxopropanoic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	105.85
TPSA :	95.86 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	5.03
Log Po/w (WLOGP) :	5.06
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.000601 mg/ml ; 0.00000123 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.78
Solubility :	0.0000801 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000292 mg/ml ; 0.0000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.58

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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