216309-28-3 5-((Trimethylsilyl)ethynyl)pyrimidine

Introduction

CAS No. :	216309-28-3	MDL No. :	MFCD09258881
Formula :	C9H12N2Si	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BESYUGWNHQDZIK-UHFFFAOYSA-N
M.W :	176.29	Pubchem ID :	15349669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.26
TPSA :	25.78 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.27 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.46 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.177 mg/ml ; 0.001 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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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