N-(4-(2-Hydroxyethyl)phenyl)-2-(4-nitrobenzamido)benzamide

Introduction

CAS No. :	1253452-78-6	MDL No. :	MFCD22666402
Formula :	C22H19N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTWQQWSXYYXVGA-UHFFFAOYSA-N
M.W :	405.40	Pubchem ID :	49779726
Synonyms :		Chemical Name :	N-(4-(2-Hydroxyethyl)phenyl)-2-(4-nitrobenzamido)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.09
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	114.63
TPSA :	124.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0147 mg/ml ; 0.0000363 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.84
Solubility :	0.00058 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.96
Solubility :	0.000044 mg/ml ; 0.000000109 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.73

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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