2-Methyl-4-(trimethylsilyl)but-3-yn-2-ol

Introduction

CAS No. :	5272-33-3	MDL No. :	MFCD00160794
Formula :	C8H16OSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UXOWFNWZWBCLDN-UHFFFAOYSA-N
M.W :	156.30	Pubchem ID :	332724
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.8
TPSA :	20.23 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	0.11
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	0.997 mg/ml ; 0.00638 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	0.861 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	5.38 mg/ml ; 0.0344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.0

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

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