29094-61-9 N-(4-(N-(Cyclohexylcarbamoyl)sulfamoyl)phenethyl)-5-methylpyrazine-2-carboxamide

Introduction

CAS No. :	29094-61-9	MDL No. :	MFCD00072159
Formula :	C21H27N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJJXGWJIGJFDTL-UHFFFAOYSA-N
M.W :	445.54	Pubchem ID :	3478
Synonyms :	K 4024;CP 28720;Ozidia;Minodiab;Melizide;Glydiazinamide;Minidiab;Glucotrol;TK 1320	Chemical Name :	N-(4-(N-(Cyclohexylcarbamoyl)sulfamoyl)phenethyl)-5-methylpyrazine-2-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	115.3
TPSA :	138.53 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.165 mg/ml ; 0.00037 mol/l
Class :	Soluble
Log S (Ali) :	-4.44
Solubility :	0.0161 mg/ml ; 0.0000361 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.0000975 mg/ml ; 0.000000219 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.33

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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