3-(Trimethylsilyl)propargyl alcohol

Introduction

CAS No. :	5272-36-6	MDL No. :	MFCD00002913
Formula :	C6H12OSi	Boiling Point :	No data available
Linear Structure Formula :	HOH2CC2Si(CH3)3	InChI Key :	ZVGCJDPEKKEYES-UHFFFAOYSA-N
M.W :	128.24	Pubchem ID :	78930
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.15
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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	0.94
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	2.87 mg/ml ; 0.0224 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	2.89 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.02
Solubility :	12.3 mg/ml ; 0.0957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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