2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide hydrobromide

Introduction

CAS No. :	113728-13-5	MDL No. :	MFCD00058452
Formula :	C12H13BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNHMGPIGAMTPDU-UHFFFAOYSA-N
M.W :	313.15	Pubchem ID :	2733763
Synonyms :		Chemical Name :	2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide hydrobromide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.51
TPSA :	85.33 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	1.61
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.365 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.404 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0278 mg/ml ; 0.0000887 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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