3-Amino-6-bromo-1,2,4-triazine

Introduction

CAS No. :	69249-22-5	MDL No. :	MFCD16877209
Formula :	C3H3BrN4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIBIPFPOGMLYJQ-UHFFFAOYSA-N
M.W :	174.99	Pubchem ID :	15332564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.93
TPSA :	64.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-0.13
Log Po/w (WLOGP) :	0.22
Log Po/w (MLOGP) :	-0.28
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	7.0 mg/ml ; 0.04 mol/l
Class :	Very soluble
Log S (Ali) :	-0.77
Solubility :	29.4 mg/ml ; 0.168 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.97 mg/ml ; 0.017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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