2-(4-(Diethylamino)-2-hydroxybenzoyl)benzoic acid

Introduction

CAS No. :	5809-23-4	MDL No. :	MFCD00134669
Formula :	C18H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FQNKTJPBXAZUGC-UHFFFAOYSA-N
M.W :	313.35	Pubchem ID :	79878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	89.12
TPSA :	77.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.3
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0201 mg/ml ; 0.0000643 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.17
Solubility :	0.00212 mg/ml ; 0.00000675 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00853 mg/ml ; 0.0000272 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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