Sodium 8-(2-hydroxybenzamido)octanoate

Introduction

CAS No. :	203787-91-1	MDL No. :	MFCD00952954
Formula :	C15H20NNaO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOENJXXSKABLJL-UHFFFAOYSA-M
M.W :	301.31	Pubchem ID :	23669833
Synonyms :	SNAC	Chemical Name :	Sodium 8-(2-hydroxybenzamido)octanoate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.94
TPSA :	89.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.51
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.199 mg/ml ; 0.000659 mol/l
Class :	Soluble
Log S (Ali) :	-4.59
Solubility :	0.00766 mg/ml ; 0.0000254 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0282 mg/ml ; 0.0000938 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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