N-(6-((2-Aminophenyl)amino)-6-oxohexyl)-4-methylbenzamide

Introduction

CAS No. :	1215493-56-3	MDL No. :	MFCD25976845
Formula :	C20H25N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOPDXHFYDJAYNS-UHFFFAOYSA-N
M.W :	339.43	Pubchem ID :	56654642
Synonyms :		Chemical Name :	N-(6-((2-Aminophenyl)amino)-6-oxohexyl)-4-methylbenzamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	10
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	101.87
TPSA :	84.22 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.91
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.142 mg/ml ; 0.000418 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0222 mg/ml ; 0.0000655 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.93
Solubility :	0.0000394 mg/ml ; 0.000000116 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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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