(Z)-But-2-ene-1,4-diol

Introduction

CAS No. :	6117-80-2	MDL No. :	MFCD00002924
Formula :	C4H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ORTVZLZNOYNASJ-UPHRSURJSA-N
M.W :	88.11	Pubchem ID :	643790
Synonyms :		Chemical Name :	(Z)-But-2-ene-1,4-diol

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.19
TPSA :	40.46 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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-0.81
Log Po/w (WLOGP) :	-0.47
Log Po/w (MLOGP) :	-0.33
Log Po/w (SILICOS-IT) :	-0.2
Consensus Log Po/w :	-0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.26
Solubility :	159.0 mg/ml ; 1.8 mol/l
Class :	Highly soluble
Log S (Ali) :	0.44
Solubility :	242.0 mg/ml ; 2.75 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.47
Solubility :	261.0 mg/ml ; 2.96 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P260-P264-P270-P273-P301+P312+P330-P314-P501	UN#:	N/A
Hazard Statements:	H302-H373-H402	Packing Group:	N/A
GHS Pictogram:

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