(R)-N-(4-(4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyl dicyanide

Introduction

CAS No. :	141505-33-1	MDL No. :	MFCD00867135
Formula :	C14H12N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHXMKTBCFHIYNQ-SECBINFHSA-N
M.W :	280.29	Pubchem ID :	3033825
Synonyms :	Simsndan;OR-1259;simendan;Simadax;OR-1855;dextrosimendan;(-)-OR-1259;Levosimedan;Levosimendanum;Simdax;(R)-Simendan;Simdax®	Chemical Name :	(R)-N-(4-(4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)carbonohydrazonoyl dicyanide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.55
TPSA :	113.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.259 mg/ml ; 0.000925 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0137 mg/ml ; 0.000049 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0313 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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