4-Aminoantipyrine

Introduction

CAS No. :	83-07-8	MDL No. :	MFCD00003145
Formula :	C11H13N3O	Boiling Point :	-
Linear Structure Formula :	C6H5C3N2(CH3)2ONH2	InChI Key :	RLFWWDJHLFCNIJ-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	2151
Synonyms :	4-Aminoantipyrine;NSC 60242;Aminoantipyrin;Aminoazophene;Minoazophene;Solvapyrin-A;Solnapyrin-A;Metapirazone	Chemical Name :	4-Aminoantipyrine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.66
TPSA :	52.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	0.79
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) :	-1.66
Solubility :	4.4 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (Ali) :	-0.81
Solubility :	31.6 mg/ml ; 0.155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.755 mg/ml ; 0.00372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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