(R)-6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

Introduction

CAS No. :	101328-85-2	MDL No. :	MFCD09032921
Formula :	C11H13N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GDMRFHZLKNYRRO-SSDOTTSWSA-N
M.W :	203.24	Pubchem ID :	10465484
Synonyms :		Chemical Name :	(R)-6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.85
TPSA :	67.48 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) :	-6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.94 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	3.16 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.106 mg/ml ; 0.000521 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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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