2-(Vinyloxy)ethan-1-ol

Introduction

CAS No. :	764-48-7	MDL No. :	MFCD00192151
Formula :	C4H8O2	Boiling Point :	-
Linear Structure Formula :	CH2CHOCH2CH2OH	InChI Key :	VUIWJRYTWUGOOF-UHFFFAOYSA-N
M.W :	88.11	Pubchem ID :	12995
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	23.11
TPSA :	29.46 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	0.14
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	46.6 mg/ml ; 0.529 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	42.6 mg/ml ; 0.484 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.2
Solubility :	55.7 mg/ml ; 0.632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	3271
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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