5-Allyl-2-hydroxy-N-(2-hydroxyethyl)-3-methoxybenzamide

Introduction

CAS No. :	26750-81-2	MDL No. :	MFCD00865165
Formula :	C13H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMJHTFHIQDEGKB-UHFFFAOYSA-N
M.W :	251.28	Pubchem ID :	71916
Synonyms :	EB 1856	Chemical Name :	5-Allyl-2-hydroxy-N-(2-hydroxyethyl)-3-methoxybenzamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.03
TPSA :	78.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	0.85
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.3 mg/ml ; 0.00519 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.239 mg/ml ; 0.000951 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.229 mg/ml ; 0.00091 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.13

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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