Hexyl 2-(4-(diethylamino)-2-hydroxybenzoyl)benzoate

Introduction

CAS No. :	302776-68-7	MDL No. :	MFCD11616752
Formula :	C24H31NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDATWRLUYRHCJE-UHFFFAOYSA-N
M.W :	397.51	Pubchem ID :	10111431
Synonyms :	DHHB	Chemical Name :	Hexyl 2-(4-(diethylamino)-2-hydroxybenzoyl)benzoate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.48
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.02
Log Po/w (XLOGP3) :	6.5
Log Po/w (WLOGP) :	5.21
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	5.33
Consensus Log Po/w :	4.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.91
Solubility :	0.000485 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.7
Solubility :	0.00000793 mg/ml ; 0.00000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.23
Solubility :	0.0000232 mg/ml ; 0.0000000585 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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