1073062-59-5 2-(3,5-Dibromophenyl)-4,6-diphenyl-1,3,5-triazine

Introduction

CAS No. :	1073062-59-5	MDL No. :	MFCD25562933
Formula :	C21H13Br2N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRQMSTXYCLCAHO-UHFFFAOYSA-N
M.W :	467.16	Pubchem ID :	58382615
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	111.53
TPSA :	38.67 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 :	No
Log Kp (skin permeation) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.4
Log Po/w (XLOGP3) :	6.34
Log Po/w (WLOGP) :	6.4
Log Po/w (MLOGP) :	4.89
Log Po/w (SILICOS-IT) :	6.28
Consensus Log Po/w :	5.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.22
Solubility :	0.0000284 mg/ml ; 0.0000000609 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000534 mg/ml ; 0.000000114 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.39
Solubility :	0.0000000189 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.65

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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