201847-52-1 (R)-2-Amino-N-(4-methyl-2-oxo-2H-chromen-7-yl)propanamide 2,2,2-trifluoroacetate

Introduction

CAS No. :	201847-52-1	MDL No. :	MFCD00151971
Formula :	C15H15F3N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YYGKKBUKGNFDJW-DDWIOCJRSA-N
M.W :	360.29	Pubchem ID :	24801882
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	82.97
TPSA :	122.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	0.85
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	5.42 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	7.89 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0298 mg/ml ; 0.0000828 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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