4-Amino-N-(4-aminophenyl)benzamide

Introduction

CAS No. :	785-30-8	MDL No. :	MFCD00025361
Formula :	C13H13N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPAQFJJCWGSXGJ-UHFFFAOYSA-N
M.W :	227.26	Pubchem ID :	69917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.47
TPSA :	81.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.976 mg/ml ; 0.00429 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.622 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.2
Solubility :	0.0142 mg/ml ; 0.0000625 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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