2-(4-Bromophenyl)-4,6-diphenyl-1,3,5-triazine

Introduction

CAS No. :	23449-08-3	MDL No. :	MFCD00194632
Formula :	C21H14BrN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AYHGAQGOMUQMTR-UHFFFAOYSA-N
M.W :	388.26	Pubchem ID :	1728672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
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 :	103.83
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.12
Log Po/w (XLOGP3) :	5.65
Log Po/w (WLOGP) :	5.64
Log Po/w (MLOGP) :	4.57
Log Po/w (SILICOS-IT) :	5.62
Consensus Log Po/w :	5.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.32
Solubility :	0.000186 mg/ml ; 0.00000048 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.23
Solubility :	0.000231 mg/ml ; 0.000000594 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.61
Solubility :	0.0000000944 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.37

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

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