N-(5-Chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methoxybenzamide

Introduction

CAS No. :	330942-05-7	MDL No. :	MFCD16038040
Formula :	C23H22ClN5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHOLNRLADUSQLD-UHFFFAOYSA-N
M.W :	451.91	Pubchem ID :	10275777
Synonyms :	PRT054021;MK-4448;MLN1021	Chemical Name :	N-(5-Chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methoxybenzamide

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	125.23
TPSA :	107.41 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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.00888 mg/ml ; 0.0000196 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.5
Solubility :	0.00143 mg/ml ; 0.00000315 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.88
Solubility :	0.00000594 mg/ml ; 0.0000000132 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P264-P270-P301+P312+P330-P314-P501	UN#:	N/A
Hazard Statements:	H302-H373	Packing Group:	N/A
GHS Pictogram:

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