(2R,3S)-rel-Butane-1,2,3,4-tetraol

Introduction

CAS No. :	149-32-6	MDL No. :	MFCD00004710
Formula :	C4H10O4	Boiling Point :	-
Linear Structure Formula :	HOCH2CH(OH)CH(OH)CH2OH	InChI Key :	UNXHWFMMPAWVPI-ZXZARUISSA-N
M.W :	122.12	Pubchem ID :	222285
Synonyms :	Erythritol	Chemical Name :	(2R,3S)-rel-Butane-1,2,3,4-tetraol

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	25.99
TPSA :	80.92 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-2.29
Log Po/w (WLOGP) :	-2.31
Log Po/w (MLOGP) :	-1.91
Log Po/w (SILICOS-IT) :	-1.27
Consensus Log Po/w :	-1.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.04
Solubility :	1350.0 mg/ml ; 11.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.13
Solubility :	1630.0 mg/ml ; 13.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.56
Solubility :	4430.0 mg/ml ; 36.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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