7580-85-0|Ethyleneglycolmono-tert-butylether

Introduction

CAS No. :	7580-85-0	MDL No. :	MFCD00059004
Formula :	C6H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDLXTDLGTWNUFM-UHFFFAOYSA-N
M.W :	118.17	Pubchem ID :	24232
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.24
TPSA :	29.46 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	28.3 mg/ml ; 0.24 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	31.5 mg/ml ; 0.266 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	11.4 mg/ml ; 0.0968 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Danger	Class:	3
Precautionary Statements:	P501-P260-P270-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P314-P303+P361+P353-P304+P340+P312-P403+P233-P403+P235-P405	UN#:	3271
Hazard Statements:	H372-H336-H226	Packing Group:	Ⅲ
GHS Pictogram:

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