3,3'-((5-Fluoropyrimidine-2,4-diyl)bis(azanediyl))diphenol

Introduction

CAS No. :	575474-82-7	MDL No. :	MFCD12922519
Formula :	C16H13FN4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TVKGTSHBQZEFEE-UHFFFAOYSA-N
M.W :	312.30	Pubchem ID :	9904854
Synonyms :		Chemical Name :	3,3'-((5-Fluoropyrimidine-2,4-diyl)bis(azanediyl))diphenol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	85.12
TPSA :	90.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.2
Solubility :	0.0199 mg/ml ; 0.0000637 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00381 mg/ml ; 0.0000122 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.00039 mg/ml ; 0.00000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-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