N-Hydroxy-4-(2-((2-hydroxyethyl)(phenyl)amino)-2-oxoethyl)benzamide

Introduction

CAS No. :	1429651-50-2	MDL No. :	MFCD27952937
Formula :	C17H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RFAZNTABYJYOAR-UHFFFAOYSA-N
M.W :	314.34	Pubchem ID :	71532921
Synonyms :		Chemical Name :	N-Hydroxy-4-(2-((2-hydroxyethyl)(phenyl)amino)-2-oxoethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	85.03
TPSA :	89.87 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) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.71 mg/ml ; 0.00544 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	1.1 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0178 mg/ml ; 0.0000566 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H228-H315-H319	Packing Group:	Ⅱ
GHS Pictogram:

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