2,2-(But-2-yne-1,4-diylbis(oxy))diethanol

Introduction

CAS No. :	1606-85-5	MDL No. :	MFCD00002883
Formula :	C8H14O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IXAWTPMDMPUGLV-UHFFFAOYSA-N
M.W :	174.19	Pubchem ID :	62411
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.23
TPSA :	58.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	-1.38
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.35
Solubility :	386.0 mg/ml ; 2.22 mol/l
Class :	Highly soluble
Log S (Ali) :	0.64
Solubility :	767.0 mg/ml ; 4.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	33.3 mg/ml ; 0.191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

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

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