875781-41-2 5-Bromo-3-((trimethylsilyl)ethynyl)pyrazin-2-amine

Introduction

CAS No. :	875781-41-2	MDL No. :	MFCD16660032
Formula :	C9H12BrN3Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LQJGZEFWBXJKJI-UHFFFAOYSA-N
M.W :	270.20	Pubchem ID :	53393189
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.36
TPSA :	51.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.6
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0803 mg/ml ; 0.000297 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.1 mg/ml ; 0.000371 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0864 mg/ml ; 0.00032 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.34

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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