(3S,4R)-3,4,5-Trihydroxypentanal

Introduction

CAS No. :	533-67-5	MDL No. :	MFCD00135904
Formula :	C5H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASJSAQIRZKANQN-CRCLSJGQSA-N
M.W :	134.13	Pubchem ID :	5460005
Synonyms :	Deoxyribose;2-Deoxy-D-arabinose;(3S,4R)-3,4,5-Trihydroxypentanal;2-Deoxy-D-ribose	Chemical Name :	(3S,4R)-3,4,5-Trihydroxypentanal

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	29.83
TPSA :	77.76 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) :	-8.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	-2.26
Log Po/w (WLOGP) :	-1.71
Log Po/w (MLOGP) :	-1.65
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.02
Solubility :	1390.0 mg/ml ; 10.4 mol/l
Class :	Highly soluble
Log S (Ali) :	1.16
Solubility :	1940.0 mg/ml ; 14.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.02
Solubility :	1410.0 mg/ml ; 10.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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