7-Amino-4-(trifluoromethyl)-2H-chromen-2-one

Introduction

CAS No. :	53518-15-3	MDL No. :
Formula :	C10H6F3NO2	Boiling Point :	-
Linear Structure Formula :	H2NC9H4O(O)(CF3)	InChI Key :	JBNOVHJXQSHGRL-UHFFFAOYSA-N
M.W :	229.16	Pubchem ID :	100641
Synonyms :	Coumarin 151;AFC	Chemical Name :	7-Amino-4-(trifluoromethyl)-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.89
TPSA :	56.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	3.55
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.243 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.288 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.15
Solubility :	0.0164 mg/ml ; 0.0000714 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-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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