5-Bromo-1,2,3-triazine

Introduction

CAS No. :	114078-88-5	MDL No. :	MFCD13193660
Formula :	C3H2BrN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSBKXRBABHPHBW-UHFFFAOYSA-N
M.W :	159.97	Pubchem ID :	13905235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	27.53
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	5.55 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (Ali) :	-0.35
Solubility :	71.0 mg/ml ; 0.444 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.21 mg/ml ; 0.00759 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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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