4-(3-Bromophenyl)-2,6-diphenylpyrimidine

Introduction

CAS No. :	864377-28-6	MDL No. :	MFCD28962150
Formula :	C22H15BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPMSGKUGXMWVBH-UHFFFAOYSA-N
M.W :	387.27	Pubchem ID :	58943285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	106.04
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.99
Log Po/w (XLOGP3) :	5.88
Log Po/w (WLOGP) :	6.24
Log Po/w (MLOGP) :	4.72
Log Po/w (SILICOS-IT) :	6.19
Consensus Log Po/w :	5.4

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.46
Solubility :	0.000135 mg/ml ; 0.000000348 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.19
Solubility :	0.000248 mg/ml ; 0.000000639 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.99
Solubility :	0.0000000398 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.7

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

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