4-Acetamido-N-(2-aminophenyl)benzamide

Introduction

CAS No. :	112522-64-2	MDL No. :
Formula :	C15H15N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAZAPHZUAVEOMC-UHFFFAOYSA-N
M.W :	269.30	Pubchem ID :	2746
Synonyms :	N-acetyldinaline;CI-994;CI994, CI-994, CI 994, PD123654, PD-123654, PD 123654, Tacedinaline, acetyldinaline;Acetyldinaline;PD-123654;Goe-5549	Chemical Name :	4-Acetamido-N-(2-aminophenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	79.37
TPSA :	84.22 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) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.25
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.41
Solubility :	1.04 mg/ml ; 0.00388 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.651 mg/ml ; 0.00242 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.94
Solubility :	0.00306 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.62

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

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