2H-1-Benzopyran-2-one,4-(4-fluorophenyl)-7-hydroxy-

Introduction

CAS No. :	850881-86-6	MDL No. :	MFCD11112064
Formula :	C15H9FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFZWARQDKMDZNE-UHFFFAOYSA-N
M.W :	256.23	Pubchem ID :	45480275
Synonyms :		Chemical Name :	2H-1-Benzopyran-2-one,4-(4-fluorophenyl)-7-hydroxy-

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.9
TPSA :	50.44 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.92
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0234 mg/ml ; 0.0000913 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.99
Solubility :	0.026 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000374 mg/ml ; 0.00000146 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine