80984-79-8 2-Bromo-4,6-diphenyl-1,3,5-triazine

Introduction

CAS No. :	80984-79-8	MDL No. :	MFCD10687147
Formula :	C15H10BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PTPGZCQGDXUUAH-UHFFFAOYSA-N
M.W :	312.16	Pubchem ID :	27281662
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.4
TPSA :	38.67 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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	4.12
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.07
Solubility :	0.00268 mg/ml ; 0.00000859 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00445 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.15
Solubility :	0.0000222 mg/ml ; 0.000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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