But-1-yn-1-yltrimethylsilane

Introduction

CAS No. :	62108-37-6	MDL No. :	MFCD19707267
Formula :	C7H14Si	Boiling Point :	-
Linear Structure Formula :	CH3CH2CCSi(CH3)3	InChI Key :	QKUFWNQHBGARJY-UHFFFAOYSA-N
M.W :	126.27	Pubchem ID :	43926
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.79
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.7
Solubility :	0.255 mg/ml ; 0.00202 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.137 mg/ml ; 0.00108 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.33 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.01

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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