40734-24-5 4-Bromo-2,6-diphenylpyrimidine

Introduction

CAS No. :	40734-24-5	MDL No. :	MFCD00234885
Formula :	C16H11BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IJXDLFJKGQNBEJ-UHFFFAOYSA-N
M.W :	311.18	Pubchem ID :	817533
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.6
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	4.55
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00194 mg/ml ; 0.00000624 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.00477 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.00000935 mg/ml ; 0.0000000301 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
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