7-Hydroxy-4-(trifluoromethyl)coumarin

Introduction

CAS No. :	575-03-1	MDL No. :	MFCD00037578
Formula :	C10H5F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CCKWMCUOHJAVOL-UHFFFAOYSA-N
M.W :	230.14	Pubchem ID :	5375667
Synonyms :		Chemical Name :	7-Hydroxy-4-(trifluoromethyl)coumarin

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.51
TPSA :	50.44 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.149 mg/ml ; 0.000649 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.174 mg/ml ; 0.000756 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.93
Solubility :	0.027 mg/ml ; 0.000117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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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