N-(2-Aminophenyl)-4-(((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)benzamide

Introduction

CAS No. :	726169-73-9	MDL No. :	MFCD10565970
Formula :	C23H20N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HRNLUBSXIHFDHP-UHFFFAOYSA-N
M.W :	396.44	Pubchem ID :	9865515
Synonyms :		Chemical Name :	N-(2-Aminophenyl)-4-(((4-(pyridin-3-yl)pyrimidin-2-yl)amino)methyl)benzamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.04
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	117.67
TPSA :	105.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.76
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.027 mg/ml ; 0.0000681 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00914 mg/ml ; 0.000023 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.85
Solubility :	0.000000555 mg/ml ; 0.0000000014 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.93

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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